# Jamshid NajafpourYadegar-e-Imam Khomeini (RAH) Shahre Rey Branch, Islamic Azad University, Tehran, Iran

Jamshid Najafpour

PhD of Physical Chemistry

## About

34

Publications

3,467

Reads

**How we measure 'reads'**

A 'read' is counted each time someone views a publication summary (such as the title, abstract, and list of authors), clicks on a figure, or views or downloads the full-text. Learn more

126

Citations

Citations since 2016

Introduction

Additional affiliations

February 1997 - present

September 1992 - September 1995

## Publications

Publications (34)

The electronic, spectral and structural properties of a molecular machine composed of a phenylene rotator encased by two trityl stators and two acetylides as axis are investigated theoretically to evaluate the rotational dynamics by DFT method. The changes in these properties and intramolecular rotation barriers caused by substituting F, CN, NO2, a...

Objectives
The present study aimed to assess the adsorption of single-walled nitride boron nanotubes (SBNNT) with penicillin Antibiotic agent at the B3LYP/6-31G (d) theoretical level.
Materials and Methods
Initially, the structures of penicillin antibiotic and SBNNT were optimized. Afterward, with the molecular docking method and its ranking algor...

In this work, the potential relation between magnetic response properties (isotropic shielding (σ) and total atomic magnetizabilities, Χ(Ω)) with QTAIM atomic charges of boron and nitrogen atoms in (4,4), (5,3) and (7,0) single-walled boron nitride nanotubes (SWBNNTs) are investigated at DFT B3LYP/ 6-31G(d) level of theory using periodic boundary c...

In this study, a potentiometric cobalt selective membrane sensor was prepared based on 1-(6-choloroquinoxaline-2-yl) hydrazine as a new ionophore. At first, the lowest-energy conformer of 1-(6-choloroquinoxaline-2-yl) hydrazine molecule (Ligand) and four local structure minima corresponding to their complexes with various ions were obtained using d...

In this study, spectroscopic properties of the single-walled boron-nitride nanotube (SWBNNT) -a semiconductor channel in molecular diodes and molecular transistors-have been investigated under field-free and various applied electric fields by first principle methods. Our analysis shows that increasing the electric field in boron-nitride nanotube (B...

n this paper, 1-cyano-1-piperidino-2(N- piperidino meth-yl)-cyclohexane was synthesized. The lowest-energy conformer of this molecule (Ligand) with axial and equatorial forms of cyanide toward cyclohexane and local minima corresponding to their complexes with various ions were obtained using Monte Carlo procedure by Molecular Mechanics with MMFF94...

In this paper, 1-cyano-1-piperidino-2(N- piperidino methyl)-cyclohexane
was synthesized. The lowest-energy conformer of this
molecule (Ligand) with axial and equatorial forms of cyanide toward
cyclohexane and local minima corresponding to their complexes with
various ions were obtained using Monte Carlo procedure by Molecular
Mechanics with MMFF94...

Hartree-Fock (HF) and Density Functional Theory (DFT) methods employed to study the effect of conformational change on the C-13 chemical shifts of 6-mono axial and equatorial substituted and 6,7-di axial-axial, equatorial-equatorial and axial-equatorial substituted derivatives of 5,6,7,8-tetrahydrodibenzo[a,c] cyclo-octene. The geometry of the conf...

This is the Persian translation of John A. Pople Nobel Prize Lecture. We hope that this translation could transfer the ideas embedded in original English version

We have calculated the intermolecular potential energy surface
(IPES) of the dimer of cubic N8 cluster using ab initio and the
density functional theory (DFT) calculations. The ab initio (HF/3-
21G(d)) and DFT (B3LYP/6-31G(d) and aug-cc-pVDZ) calculations
were performed for two relative orientations of N8-N8 system as a
function of separation dista...

The relationship between the Mulliken atomic charges and the natural atomic charge by Natural Bond Orbital (NBO) of (4,3) chiral single-walled carbon nanotubes (SWCNTs) and their PNP molecular transistors in three different paths from head to tail of them are studied at RHF and B3LYP methods combined with 3-21G and 6-31G basis sets. The effect of s...

Total-atomic magnetizability obtained from Quantum theory of Atoms in Molecules (QTAIM) prepares viewpoint to the electronic current density summation in atomic basin and between adjacent atomic basins. The authors present a theoretical investigation of the relationship between the magnetizabilities and the 13C NMR chemical shifts for (3, 3)4 armch...

The quantum chemical model of QTAIM approach based on topology of the quantum have characterized the electromagnetic interactions of B 15 N 15 and B 15 N 15 H x (x = 4, 8, 12, 16, 20) Nano rings with B3LYP method. Optimized structures, atomic charge, electron localization, electron delocal-ization and the magnetizability with the nuclear magnetic s...

The quantum chemical model of QTAIM approach based on topology of the quantum have characterized the electromagnetic interactions of B15N15 and B15N15Hx (x = 4, 8, 12, 16, 20) Nano rings with B3LYP method. Optimized structures, atomic charge, electron localization, electron delocalization and the magnetizability with the nuclear magnetic shielding...

The relationship between the natural electron charge density in NBO (Natural Bond Orbital) and the electron charge density in QTAIM (Quantum Theory of Atoms in Molecules) of armchair single-walled carbon nanotubes (SWCNTs) with 13C chemical shift are studied at B3LYP/6-31G and B3LYP/6-311+G(d) computational levels. It is shown that increasing the p...

The relationship between the Mulliken atomic charges and the natural atomic charge by Natural Bond Orbital (NBO) of (4,3) chiral single-walled carbon nanotubes (SWCNTs) and their PNP molecular transistors in three different paths from head to tail of them are studied at RHF and B3LYP methods combined with 3-21G and 6-31G basis sets. The effect of s...

Total-atomic magnetizability obtained from Quantum theory of Atoms in Molecules (QTAIM) prepares viewpoint to the electronic current density summation in atomic basin and between adjacent atomic basins. The authors present a theoretical investigation of the relationship between the mag-netizabilities and the 13 C NMR chemical shifts for (3 3) 4 arm...

The quantum chemical model of QTAIM approach based on topology of the quantum have characterized the electromagnetic interactions of B 15 N 15 and B 15 N 15 H x (x = 4, 8, 12, 16, 20) Nano rings with B3LYP method. Optimized structures, atomic charge, electron localization, electron delocal-ization and the magnetizability with the nuclear magnetic s...

The quantum chemical model of QTAIM approach based on topology of the quantum have characterized the electromagnetic interactions of B 15 N 15 and B 15 N 15 H x (x = 4, 8, 12, 16, 20) Nano rings with B3LYP method. Optimized structures, atomic charge, electron localization, electron delocal-ization and the magnetizability with the nuclear magnetic s...

The relationship between the electron delocalization and the total electronic energy of a number of neutral poly-nitrogen clusters are studied at B3LYP/aug-cc-pVDZ computational level. It is shown that increasing the electron delocalization is accompanied with decrease of the total electronic energy. However, the geometry of clusters affects the am...

Possible ways for manipulating carbon nanotubes (CNTs) with PNP and NPN junctions are studied using RHF and d.
functional theory. Electronic structure calcns. with structure optimizations have been performed for the (3,3)4 armchair
single-walled carbon nanotube (SWCNT) complexed with BNNB group (PNP junction) and NBBN group (NPN junction).
In this...

In this account 12-crown-4 (12c4), 15-crown-5 (15c5) and 18-crown-6 (18c6), their cluster complexes with Li+, Na+, K+ with general chemical formula as [M(crown ether)]+ and the water solvated complexes of Li+, Na+, K+ are theoretically studied. The chemical properties of crown ether complexes of Li, Na and K cations are compared with those of water...

The B3LYP/6-31++G** density functional calculations were used to obtain minimum geometries and interaction energies between the molecular hydrogen and nanostructures of fullerenes, C 20 (cage), C 20 (bowl), C 19 Si (bowl, penta), C 19 Si (bowl, hexa). The H 2 molecule is set as adsorbed in the distance of 3Å at vertical position from surface above...

Ab initio calculations at the density functional theory (DFT) and the second-order Møller−Plesset perturbation theory levels with 6-31+G(d), 6-31G(d) basis sets for non-metal atoms and LANL2DZ for metal have been performed for the adsorption of dimethyl methylphosphonate (DMMP) on ZnO by Gaussisn 98 program. The calculated rotational constants by B...

Two bonding models i.e cumullenic and acetylenic models have been proposed to account for the bonding patterns in linear carbon clusters while the bonding patterns in cyclic and 3D geometries of these clusters have remained ambiguous. This work presents the bonding patterns in various C 4 and C 5 pure clusters at MP2/aug-cc-pVTZ level of theory. Th...

FOX-7 (1,1-diamino-2,2-dinitroethylene) recently is expected as a relatively new energetic material with high-performance and low sensitivity. The RHF and MP2 levels and DFT method with B3LYP functional with aug-cc-pVDZ basis set have been used for obtaining equilibrium geometry and Rho function (electron density distribution). By the aid of fundam...

The [M(18c6)] + (M=Li, Na, K and 18c6=18-crown-6) complexes have been chosen as the model systems to investigate the nature of chemical bonds between alkali metal cations and large multidentate organic ligands. The B3LYP/6-31+G(d,p) level of calculation has been used for obtaining equilibrium geometries and ρ(r) functions (electron density distribu...

Conformations and electronic properties of a series of imidazobenzodiazepines are investigated by AM1 semi-empirical quantum mechanics method. It is shown that substitution of Cl in position 7 instead of 8, changes the geometry of the seven membered lactam ring; this may put the N5 nitrogen in a better position to act as a hydrogen bond acceptor, a...

The 6-Mono- and trans-6,7-di-substituted derivatives of 5,6,7,8-tetrahydrodibenzo[a,c]cyclo-octene exist in solution in two different conformations. The experimental ΔGo values obtained from 1H NMR spectra are compared with the ΔEsteric and ΔG values calculated by molecular mechanics and semiempirical quantum mechanics methods respectively. The exp...

It seems that the general applicability of the quantum theory of atoms in molecules (QTAIM) on characterizing the bonded interactions is still questionable even after 30 years since its formulation. For demonstrating the generality of bonding schemes in QTAIM, C 6 H 6 isomers were chosen as the model systems and the results from molecular charge de...

## Projects

Projects (6)

The goal of this project is to develop novel, selective and economical sensors for determination of various important analytes.