Journal ArticleDOI
Vibrational frequencies, structural confirmation stability and HOMO–LUMO analysis of nicotinic acid ethyl ester with experimental (FT-IR and FT-Raman) techniques and quantum mechanical calculations
TLDR
In this paper, the potential energy curve of nicotinic acid ethyl ester (NAEE) was computed by means of scanning CCC O torsion angle and the optimized geometric parameters geometry optimization and the energies associated possible two conformers (C1 and C2) were computed.About:
This article is published in Journal of Molecular Structure.The article was published on 2012-06-13. It has received 32 citations till now. The article focuses on the topics: Raman spectroscopy & HOMO/LUMO.read more
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Spectroscopic (FT-IR, Raman, NMR and UV–vis.) and quantum chemical investigations of (E)-3-[4-(pentyloxy)phenyl]-1-phenylprop-2-en-1-one
TL;DR: In this article, the molecular structure and vibrational and electronic transition spectra and 1H and 13C NMR chemical shift values (gas phase and in chloroform solvent), HOMO-LUMO analysis, molecular electrostatic potential (MEP), thermodynamic properties and Mulliken atomic charges of (E)-3-[4-(pentyloxy)phenyl]-1-phenylprop-2-en-1-one molecule, C20H22O2, which has many biological activities have been calculated using the DFT/B3LYP method with
Journal ArticleDOI
Potentiodynamic polarization, surface analyses and computational studies of a 1,3,4-thiadiazole compound as a corrosion inhibitor for Iraqi kerosene tanks
TL;DR: In this paper, the inhibition efficiency of thiadiazole derivative namely (4-(p-tolyl)-1,3,4-thieniazol-2-yl)phenol, TTP) has been analyzed by potentiodynamic polarization technique to reduce the rate of corrosion in low carbon steel (285Gr C) in corrosive medium (NACE ID 196/kerosene).
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Aminotriazole Derivative as Anti-Corrosion Material for Iraqi Kerosene Tanks: Electrochemical, Computational and the Surface Study
Journal ArticleDOI
Spectroscopic, nonlinear optical and quantum chemical studies on Pyrrolidinium p-Hydroxybenzoate – A phase matchable organic NLO crystal
Gnanendra Shanmugam,Michael Belsley,Dmitry Isakov,E. de Matos Gomes,Kasi Nehru,Srinivasan Brahadeeswaran +5 more
TL;DR: Good quality and bulk single crystals of Pyrrolidinium p-Hydroxybenzoate (PYPHB), a newly identified nonlinear optical material, were grown for the first time and its transmission window has been observed for UV-VIS-NIR region along with its theoretical limit.
Journal ArticleDOI
Growth, characterization and quantum chemical studies of an organic single crystal: 3-Aminopyridine 4-Nitrophenol for opto-electronic applications
TL;DR: Aminopyridine 4-Nitrophenol (3AP4NP) was synthesized and good quality single crystals were grown by slow evaporation solution growth technique.
References
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The Cambridge Structural Database: a quarter of a million crystal structures and rising
TL;DR: The Cambridge Structural Database now contains data for more than a quarter of a million small-molecule crystal structures, and projections concerning future accession rates indicate that the CSD will contain at least 500,000 crystal structures by the year 2010.
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Frontier Orbitals and Organic Chemical Reactions
TL;DR: Molecular Orbitals and Frontier Orbitals.
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Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems
TL;DR: The Computational Chemist's View of the Periodic Table shows the importance of Symmetry in Efficient Use of Computer Resources and how to Conduct a Computational Research Project.
Journal ArticleDOI
Direct Scaling of Primitive Valence Force Constants: An Alternative Approach to Scaled Quantum Mechanical Force Fields
TL;DR: In this article, an alternative approach to the derivation of scaled quantum mechanical (SQM) force fields involving the direct scaling of individual primitive valence force constants from a full set of redundant valence coordinates is presented.