Javed Iqbal

University of Agriculture Faisalabad · Department of Chemistry and Biochemistry

Abstract: In this study, four new organic molecules with different compounds called the π-linkers, embedded between dithieno[3,2-b:2ʹ,3ʹ-d]pyrrole donor core and dicyanoindanone end-capped acceptor molecules were theoretically designed and analyzed to be proposed as the new asymmetric small molecule acceptors (SMAs) with the highest power conversio...

It is now of vital importance to use non-fullerene small molecules with B–N integrated conjugate systems in solar cells. Contrary to carbon analogues, conjugate systems with B–N covalent bonds have special qualities that promise to advance solar cell optoelectronics, including broad optical absorption, low bandgaps, and high packing order. In four...

Non-fused ring-based OSCs are an excellent choice, which is attributed to their low cost and flexibility in applications. However, developing efficient and stable non-fused ring-based OSCs is still a big challenge. In this work, with the intent to increase V oc for enhanced performance, seven new molecules derived from a pre-existing A-D-A type A3T...

In the current study, the drug loading ability of graphyne (GY) for the amiodarone (AMD) drug is investigated for the first time. The efficacy of GY as a carrier for amiodarone (a cardiovascular drug) is evaluated by calculating its electronic, energetic, optimized, and excited state properties with help of the density functional theory (DFT). The...

Modifying the central core is a very efficient strategy to boost the performance of non-fullerene acceptors.

The current study focuses on the designing of Benzo[1,2-b:4,5-b′]dithiophene (BDT)-based newly devised chromophores (BDTW1-BDTW4) by the structural alteration of fluorinated BDT2FMeDPA molecule designated as reference (BDTWR) molecule. All newly designed chromophores constitute BDT core, difluorobenzene and diphenylamine, and thiophene linked with...

In the current DFT study, seven dimethoxyl-indaceno dithiophene based semiconducting acceptor molecules (ID1-ID7) are designed computationally by modifying the parent molecule (IDR). Here, based on a DFT exploration at a carefully selected level of theory, we have compiled a list of the optoelectronic properties of ID1-ID7 and IDR. In light of thes...

This study focused on modeling and density functional theory (DFT) analysis of reference (AI1) and designed structures (AI11-AI15), based on the thieno-imidazole core, in order to create profitable candidates for solar cells. All the optoelectronic properties of the molecular geometries were computed using DFT and time dependent-DFT approaches. The...

A variety of organic solar cells has been discovered, but there is a need for efficient optoelectronic material to obtain high power conversion efficiency. In this study, we derived new molecules from Z-shaped heptazethrene. We measured its photovoltaic parameters, including frontier molecular orbitals (where the energy gap decreases to 16% as comp...

The organic compounds are known as an emerging class in the field of nonlinear optical (NLO) materials. In this paper, D–π–A configured oxygen containing organic chromophores (FD2-FD6) were designed by incorporating various donors in the chemical structure of FCO-2FR1. This work is also inspired by the feasibility of FCO-2FR1 as an efficient solar...

To boost the photovoltaic attributes of organic photovoltaic cells, seven dithienyl diketopyrropopyrrole (TDPP) donor-based A-π-D-π-A (acceptor-bridge-donor-bridge-acceptor) type molecules (TM1-TM7) were formulated by modifying the electron accepting ends of the reference molecule (TMR). Optical and quantum chemical parameters of seven synthesized...

Herein, a series of 36Adamanzane (stable C-N bond) based alkalides possessing alkaline earth metal cation complexed by the 36Adz cage has been designed and studied with theoretical tools. All suggested complexes are within the range of effective NLO materials such as red-shifted λmax (1080 – 1241 nm), narrowed Eg (1.74 to 2.31 eV), lowered Eopt (0....

The recent study is focused on the exploration of properties related to the optical as well as nonlinear optical (NLO) applications by doping of Calix surface (C4Ps) with alkali metals (Li, Na, and K) doped exohedrally and alkaline earth metals (Be, Mg, and Ca) endohedrally. B3LYP/6-311G (d, p) is run down to investigate geometrical and associated...

Solving the structural behavior of RNA is a big challenge for understanding researchers and biogenetic engineers. We used the coordination tool to understand the UMP-RNA's structural revolution phenomena. Intimation occurred between UMP (uridine-5'-monophosphate) with copper metal ions with the help of resonating legends BPA (1,2-di(4-pyridyl) etha...

In this study, density functional theory has been used to investigate the geometric, electronic, linear and nonlinear optical properties of exohedrally and endohedrally doped adamanzane M1(26 adz)M2 where (M1 = M2 = Be, Mg and Ca). The multiple doping rendered excess electrons to the system which resulted in increased HOMO energies and resultantly...

Seven small molecule donors (S1–S7) have been theoretically formulated by the end-capped modeling of acceptors of reference SR. Through density functional and its time-dependent theory, different photo-physical, morphological, and opto-electronic aspects of the newly reported molecules were analyzed with reference to the SR molecule. Amongst the di...

With the aim to enhance the photovoltaic properties of organic solar cells (OSCs), seven new non-fullerene acceptors (K1–K7) have been designed by end-group modifications of benzo[2,1-b:3,4-b’]bis(4H-dithieno[3,2-b:2’,3’-d]pyrrole) (BDP)–based small molecule “MH” (which is taken as our reference R) using computational techniques. To investigate the...

A Series of four end-capped tailored dithieno[2,3-d:2ʹ,3ʹ-dʹ]-benzo[1,2-b:4,5-bʹ] dithiophene (DTBDT) core-based donor chromophores (Z1–Z4) are designed with the purpose to enhance PCE of organic solar cells. The photophysical and optoelectronic properties of Z1–Z4 topologies are investigated through Quantum chemical simulation. Density functional...

Organic complexant hexamine (hexamethylenetetramine, HMTA) is doped with alkaline earth (AE) metals, and new complexes are designed systematically to explore their nonlinear optical (NLO) properties by carrying out DFT calculations. Optimization of afresh designed geometries has shown their sufficient thermodynamic stability. Moreover, the energy b...

A new complex named HMNd has been basically designed by doping rare-earth neodymium metal inside the hexamine surface HM. Density functional theory (DFT) calculations were carried out using B3LYP functional with split basis set GENECP to examine their geometrical, electronic, and non-linear optical properties of newly designed complex HMNd. After g...

A new strategy of implementing intramolecular noncovalent interactions (INCIs) has been adopted to design readily synthesizable acceptors for enhancing power conversion efficiency (PCE) and interfacial modifications of organic solar cells (OSCs). Computational approaches like density functional theory (DFT) have contributed to enterprise and analyz...

To expand the uses of material in nonlinear optics, strategies for producing extraordinary nonlinear optical materials with excess electron compounds are widely known in the literature. In this study, cyclo18 (C18) nanocluster was doped with alkali metals (Na and Li) in such a way that the metal atom was placed inside the C18 surface to explore the...

For the evaluation of the effectiveness of an experimental molecule, it must first be prepared, which is quite expensive if you have to test several such molecules. For this purpose, computational studies and many computer-based softwares are being utilized, to save time as well as resources, and to eliminate the molecules that show reduced efficie...

In this study utilizing an end-capped modification approach seven novel molecules were created to improve the performance of OSCs. Fullerene-free organic solar cells (OSCs) have a high potential to be used as promising photovoltaic devices due to their high efficiency and extended life span. Optoelectronic properties of all these A2-D-A1-D-A2 type...

Unfused non-fullerene acceptors with the advantages of simple synthesis, high yields, and low cost have received a lot of interest in recent years. Herein, we designed five structures (UF-M1–UF-M5) with unfused non-fullerene acceptors coupled to electron-deficient quinoxaline (Qx) as the core unit via electron-donating cyclo-penta-dithiophene (CPDT...

Five carbazole-based donor molecules are designed by structural engineering of reference molecule PF. The molecules are devised by substitution of thiophene bridged end-capped acceptor groups namely (2-methylenemalononitrile) PF1, (methyl 2-cyanoacrylate) PF2, (3-methyl-5-methylene-2-thioxothiazolidin-4-one) PF3, (2-(3-methyl-5-methylene-4-oxothiaz...

In the present research, the drug-delivery efficiency of graphitic carbon nitride (g-CN) for melphalan (an anti-cancer drug) was evaluated. To investigate the efficacy of g-CN as a drug-delivery system, the electronic properties of melphalan drug, g-CN, and g-CN-melphalan were calculated at the ground and excited states. The adsorption energy calcu...

In this research work, four new molecules from the π-A-π-D-π-A-π type reference molecule "DBS-2PP", were designed for their potential application in organic solar cells by adding peripheral A2 acceptors to the reference. Under density functional theory, a comprehensive theoretical investigation was conducted to examine the structural geometries, al...

In this computational work, with the aim of boosting the ultimate efficiency of organic photovoltaic cells, seven small acceptors (IDST1-IDST7) were proposed by altering the terminal-acceptors of reference molecule IDSTR. The optoelectronic characteristics of the IDSTR and IDST1-IDST7 molecules were investigated using the MPW1PW91/6-31G(d,p) level...

Recently, non-fullerene organic solar cells (OSCs) have shown efficiency values exceeding 18%. They have shown tremendous improvements in the last decade and are now about to enter the commercial market due to their unique properties. In order to enhance the photovoltaic efficiency of ITC-2Cl molecule of the ITC series, four new molecules with an A...

Porphyrin based 2D materials with single atom thickness and uniform pore size have not been explored for the separation of proton isotopes. We computationally designed the porphyrin and its derivatives with the doping of oxygen, sulphur and selenium atoms and computed the kinetic energy barrier for H⁺, D⁺, and T⁺ permeation through porphyrin and co...

Photovoltaic cells based on organic semiconductors (OSs) have got attention due to low-cost fabrication, printability, lightweight, scalable, and easy modification compared to traditional silicon-based photovoltaics. Such materials impart specific electrical and photophysical properties that work better than silicon-based photovoltaics. However, th...

Frontiers in Computational Chemistry presents contemporary research on molecular modeling techniques used in drug discovery and the drug development process: computer aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computatio...

Small molecule donors show auspicious photovoltaic behavior that has stimulated the speedy advancement of organic solar cells. In this report, an attempt has been made to explore difluorobenzene based small molecule donors for organic solar cell fabrication. We have designed four donor molecules (P1–P4) by the structure alteration in HF-PCIC. The a...

In this research, eight three-dimensional benzothiadiazole and spirothienoquinoline-based donor molecules of the A-D-A-D-A configuration were formulated by introducing new acceptor groups (A1-A4) to the terminal sites of recently synthesized potent donor molecule (tBuSAF-Th-BT-Th-tBuSAF). Frontier molecular orbital analysis, reorganization energies...

Breast cancer (Bca) is the prominent, most commonly detected, and the leading cause of mortality among women. Estrogen receptor alpha (ERα) is considered an important receptor for the proliferation of this disease and its blockage is necessary for the treatment of Bca. The purpose of the current study is to design novel potential inhibitors against...

In this study, five new compounds of A2-D-A1-D-A2 type were developed from DF-PCIC (R) molecule, to enhance the photo-voltaic efficiency of organic photovoltaic (OPV) devices. The density functional theory calculations of the proposed acceptors were executed using MPW1PW91 in combination with 6-31G(d,p), while its time-dependent (TD-DFT) approach w...

In the current study, with the objective to improve the overall performance of organic solar cells, seven new W-shaped small molecular acceptors-were developed theoretically by the end-group alteration of the reference (WR) molecule. The MPW1PW91 functional with the basis set 6-31G(d,p) was used to explore the optoelectronic properties of the WR an...

Four new donor molecules based on benzothiadiazole (BT) core namely BTA1, BTA2, BTA3 and BTA4 have been designed with A-D-A configuration. Quantum chemical simulations represent that these molecules show the best optoelectronic properties just like model compound BTIC-2Cl-γCF3. BTA3 and BTA4 showed the red shifted absorption value (685 nm and 633 n...

In this study, density functional theory (DFT) has been employed to conduct a systematic study of a non-linear optical and electrical characteristic of a specific class of graphitic carbon nitride (C2N) doped with super-halogen cluster (Al7). The optimization of molecular geometries of pure C2N (A1), single doped Al7@C2N (A2), and double doped 2Al7...

1,3,5-triazine-based compounds are gaining attention due to their versatile biological applications in different fields. Novel 1,3,5 triazine compounds 4-(4-chloro-6-(4-sulfamoylphenylamino)-1,3,5-triazin-2-ylamino)-N-(pyrimidin-2-yl)benzenesulfonamide and 4,4′-(6-chloro-1,3,5-triazine-2,4-diyl)bis(azanediyl)bis(N-(pyrimidin-2-yl)benzenesulfonamide...

The world is now facing intolerable damage in all sectors of life because of the deadly COVID-19 pandemic caused by the severe acute respiratory syndrome coronavirus 2. The discovery and development of anti-SARS-CoV-2 drugs have become pragmatic in the time needed to fight against this pandemic. The non-structural protein 3 is essential for the rep...

Small-molecule (SM)-based organic solar cells (OSCs) have dominated the photovoltaic industry on account of their efficient optical and electronic properties. This quantum mechanical study addresses a DFT study of pentacyclic aromatic bislactam (PCL)-based small molecules for extremely proficient OSCs. Five novel small molecules (PCLM1–PCLM5) retai...

The density functional theory (DFT) analysis is used to predict the therapeutic potential of Graphitic carbon nitride (GCN) as a medicinal carrier for curcumin for the treatment of cardiovascular diseases. To evaluate the drug transport capacity of GCN, the electronic, ground, and excited-state properties of curcumin, GCN, and the GCN-curcumin-comp...

Electronic, magnetic and optical features of V doped BeS compound are obtained with FP-LAW technique. A comparative investigation is performed among electronic band structure (BS), total and partial density of states (PDOS) is presented with 6.25, 12.5, 18.75 and 25% concentration of V. The results of electronic BS and density of states (DOS) show...

A series of donor-π-acceptor (D-π-A) type molecules designated as (X65-A, X65-B, X65-C, X65-D) have been designed by modifying spiro[fluorenexanthene]-diol (SFX-OH)-based, crosslinked reference molecule named as X65. The acceptor groups substituted are 2-Methylene-Malononitrile (X65-A), 2-Cyano-acrylic acid methyl ester (X65-B), 3-Methyl-5-Methylen...

Objective In quest of better non-linear optical materials, we investigated optical and NLO (non-linear optical) properties of (C2N) doped with alkaline earthrides (Be, Mg and Ca) designated as C1, C2 and C3, respectively Method Density functional theory (DFT) method was used with B3LYP/6–31 G (d, p) level of theory, to carry out geometry optimizat...

Breast cancer (Bca) causes the highest rate of mortality in females owing to the out-of-control cell division in breast cells. In this work, we perform an in-silico screening based on molecular docking and molecular dynamic of curcumin derivatives against ERα. In this study, we carry out, molecular docking of fifty (50) curcumin derivatives having...

In this study, we probed the TIPSTAP molecule, which is highly appropriate for developing organic photovoltaic cells, but its use was hampered due to crystal brittleness and limpidity. As an alternate to TIPSTAP, we disclosed four molecules derived from the TIPSTAP thanks to the alteration with the acceptor groups at the hub and ter. butyl group to...

Microbial exopolysaccharides (EPS) have gained high scientific concern due to their exceptional physicochemical features and high industrial applicability. Owing to their biotechnological importance, the present study was designed to screen and isolate the EPS-producing Bacillus strains based on their growth potential on specific media and colony m...

Porphyrin with atomic-level thickness and uniform pore size hasn't yet been studied for the separation of gas molecules, especially for proton isotopes. Herein, we Computationally designed O, S, and Se doped hetero-porphyrin to evaluate its kinetic energy barrier and molecular level insight of the permeation pathway for protium ion and relevant iso...

The physical properties of Sr2MWO6 (M=Ca, Mg) double perovskite oxides were evaluated using an ab initio technique with full‐potential linearized augmented plane wave (FP‐LAPW) method. It is revealed that Sr2MgWO6 and Sr2CaWO6 are direct band gap (Eg) compounds with Eg of 4.4 eV and 4.3 eV, respectively. The stability of Sr2MWO6 (M=Ca, Mg) compound...

In a recent study, cross conjugated molecules (BDT-C1 to BDT-C6) based on Benzo [1,2-b:4,5-bʹ] (BDT) as core units linked with different acceptor moieties are designed for encouraging photovoltaic applications. The optoelectronic study has been conducted by density functional theory (DFT) at B3LYP 6-31G (d, p) basis set combination by equating them...

SARS-CoV-2, which causes COVID-19 disease, has proven to be a disastrous pandemic due to its contagious nature. This study has been planned to theoretically explore some antidotes against this virus from natural compounds. A total of 150 compounds from the shogaol class and shogaol derivatives (SDs) have been screened whereas 50 among those, which...

Esterification of higher free fatty acids content by using a photo-catalyst has recently been proved as the most efficient method for the pretreatment of non-edible oil to synthesize biodiesel. Methods In the current study, mechanistic details of photo-catalyzed esterification reaction for four different fatty acids through density functional theo...

In the present age, researchers are trying to overcome the energy crisis and the global demand for energy by developing organic solar cells (OSCs) of higher efficacy. Herein, we have developed five new acceptor molecules with a dithienocyclopentacarbazole donor unit flanked with different electron-withdrawing end-capped acceptor units, named Z1 ((Z...

Four acceptor-donor-acceptor (A-D-A) type cyclopentadithiophene core based non-fullerene small acceptor molecules were designed with the objective to improve the proficiency of photovoltaic cells. A comprehensive density functional theory (DFT) analysis was done by employing B3LYP functional with 6–31G (d, p) basis set to study optoelectronic prope...

2D nanocarriers particularly graphitic carbon nitride (g-C3N4) have shown its momentum in nanomedicine to augment the efficacy and safety of pharmaceutical drugs owing to its excellent compatibility and nontoxic nature. In current study, DFT/TD-DFT evaluation is performed for a cardiovascular drug levosimendan, g-C3N4 carrier and their complex g-C3...

In the present computational study, four new small molecule acceptors (SMAs), R1, R2, R3, and R4 were designed with an A2-D-A1-D-A2 configuration by replacing the terminal acceptor A2 in reference molecule BT-dIDT with some influential acceptor groups for the exploration of their optoelectronic characteristics. Designed chromophores consisted of BT...

Two novel 2-aminoimidazolone derivatives based on donor-linker-acceptor (D-π-A) architecture (imidazoLUMS1 and imidazoLUMS2) have been synthesized and characterized by standard spectroscopic techniques. The donor building block in these compounds comprises of 4-benzylidene-2-(piperidin-1-yl)-1H-imidazol-5(4H)-one and 4-(thiophen-2-ylmethylene)-2-((...

In the current study, the drug carrier efficiency of graphyne (GRP) for the transfer of the hesperetin (HPT) drug is evaluated for the first time. The GRP efficacy as a carrier is investigated using the density functional theory (DFT) technique to calculate various phys