Pedro Javier Castro Pelaez

Pedro Javier Castro Pelaez
State University of New York College of Environmental Science and Forestry | SUNY-ESF · Department of Chemistry

PhD
Postdoctoral Associated

About

16
Publications
1,108
Reads
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107
Citations
Citations since 2016
9 Research Items
93 Citations
20162017201820192020202120220510152025
20162017201820192020202120220510152025
20162017201820192020202120220510152025
20162017201820192020202120220510152025
Additional affiliations
April 2021 - July 2021
State University of New York College of Environmental Science and Forestry
Position
  • PostDoc Position
February 2017 - March 2021
Universidad del Atlántico
Position
  • Lecturer
September 2015 - January 2017
Kyoto University
Position
  • PostDoc Position

Publications

Publications (16)
Article
Mercury, a highly toxic metal, is emitted to the atmosphere mostly as gaseous Hg(0). Atmospheric Hg(0) enters ecosystems largely through uptake by vegetation, while Hg(II) largely enters ecosystems in oceans and in rainfall. Consequently, the redox chemistry of atmospheric mercury strongly influences its fate and its global biogeochemical cycling....
Preprint
Mercury, a highly toxic metal, is emitted to the atmosphere mostly as gaseous Hg(0). Atmospheric Hg(0) enters ecosystems largely through via uptake by vegetation, while Hg(II) largely enters ecosystems in oceans and via rainfall. Consequently, the redox chemistry of atmospheric mercury strongly influences its fate and its global biogeochemical cycl...
Article
Full-text available
We report on the first experimental determination of the absolute rate constant of the reaction of BrHg + NO in N2 bath gas using a laser photolysis-laser-induced fluorescence (LP-LIF) system. The rate constant of the reaction of BrHg + NO is determined to be 7.0-0.9+1.3 × 10-12 cm3 molecule-1 s-1 over 50-700 Torr and 315-353 K. The absence of a pr...
Article
Full-text available
We present a new chemical mechanism for Hg⁰/HgI/HgII atmospheric cycling, including recent laboratory and computational data, and implement it in the GEOS-Chem global atmospheric chemistry model for comparison to observations. Our mechanism includes the oxidation of Hg⁰ by Br and OH, subsequent oxidation of HgI by ozone and radicals, respeciation o...
Article
Full-text available
Biindenylidenediones (BIDs) are a family of compounds that have been studied for a relatively short time. The crystals of these compounds are yellowish, and become purplish when they are irradiated and return back to their original color slowly in the dark or quickly when they are heated up. BIDs can be classified into different subfamilies dependi...
Article
Full-text available
The growing concern about climate change has aroused great interest in the scientific community to carry out a large number of investigations pointing to find new strategies of using the carbon dioxide (CO2) to produce useful and harmless molecules. A computational study on the catalytic fixation of CO2 to epoxides with the aim of obtaining cyclic...
Article
Full-text available
Photochemical reactions of small molecules occur upon irradiation by ultraviolet or visible light, and they are a very important chemical processes in the Earth's atmosphere because they impact our quality of life and health. Small‐unsaturated carbonyl compounds play an important role in the chemistry of the polluted troposphere. The fluorinated al...
Preprint
Photochemical reactions of small molecules occur upon irradiation by ultraviolet or visible light, and they are a very important and controversial chemical process in the Earth’s atmosphere because they impact our quality of life and health. Small-unsaturated carbonyl compounds play an important role in the chemistry of the polluted troposphere. Th...
Article
Upon UV light absorption, 4-aminobenzonitrile undergoes an ultrafast radiationless decay process from a charge-transfer state to a locally-excited state. This pathway proceeds through an extended seam of conical intersections between the second- and first-excited singlet electronic states. Quantum dynamics simulations show that planar geometries do...
Article
A study combining accurate quantum chemistry and full-dimen- sional quantum dynamics is presented to confirm the existence of an ultrafast radiationless decay channel from the charge-transfer state to the locally excited state in 4-aminobenzonitrile. This intramolecular charge-transfer pathway proceeds through a newly found planar conical intersect...
Article
The dual fluorescence of 4-(dimethylamino)benzonitrile (DMABN) has been intensively studied in the last decades, but surprisingly there are not any detailed theoretical study of its photochemistry in polar solvents. In this work, we rationalize the different luminescent behavior of 4-aminobenzonitrile (ABN) and DMABN in acetonitrile by a computatio...
Conference Paper
To understand the photoreactivity of aminobenzonitrile and benzopyran, their electronic structures and the potential energy landscapes were analyzed at the CASSCF level and models were developed to perform quantum dynamics calculations
Article
Full-text available
This article describes a semi-empirical study on the thermodynamics involved in the synthesis of three novel ortho, meta and para, potentially intercalating phenoxazine 1 derivatives o-(6), m-(7) and p-(8). Quantum chemical calculations at the semi-empirical PM3 method were used in order to evaluate conformational states of the molecules, as well a...
Article
The spirooxazine/merocyanine couple constitutes a photochromic system that can change from the colorless spirooxazine to the intensely colored merocyanine by thermal or photochemical activation by a reaction that opens the spiro ring of the oxazine. The mechanisms of the ring-opening/closure reactions that interconnect these two isomers have been e...
Article
Full-text available
Computational studies were carried out on the opiates morphine, heroin, codeine, pentazocine, and buprenorphine, under the density functional theory. The geometric parameters of the pharmacophore and substituents were evaluated at the B3LYP/6-31+G(d) level of theory. The electronic structure calculations were performed using the same hybrid functio...
Article
Full-text available
The calculations for a water-acetonitrile-substituted phenols system and the comparison with the experimental parameters will be given. Here we study change in the nature of the interactions into the system with donor and acceptor electron substituents on the phenolic ring, the structures, relative energies and harmonic frequencies. The conformers...

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