Journal ArticleDOI
The spectroscopic (FTIR, FT-IR gas phase and FT-Raman), first order hyperpolarizabilities, NMR analysis of 2,4-dichloroaniline by ab initio HF and density functional methods.
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TLDR
Comparison of the observed fundamental vibrational frequencies of 2,4-DCA with calculated results by HF and density functional methods indicates that BLYP is superior to other methods for molecular vibrational problems.About:
This article is published in Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy.The article was published on 2009-07-01. It has received 73 citations till now. The article focuses on the topics: Ab initio & Hyperpolarizability.read more
Citations
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Experimental and theoretical studies on o-, m- and p-chlorobenzylideneaminoantipyrines
TL;DR: Three antipyrine derivatives of o-, m- and p-chlorobenzylideneaminoantipyrines were characterized by spectral techniques and density functional calculations and represent that the pi-conjugated moieties linked by Schiff base imines are responsible for the excellent Raman scattering activities of these compounds.
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Synthesis, molecular conformation, vibrational and electronic transition, isometric chemical shift, polarizability and hyperpolarizability analysis of 3-(4-Methoxy-phenyl)-2-(4-nitro-phenyl)-acrylonitrile: A combined experimental and theoretical analysis
TL;DR: The linear polarizabilities and first hyperpolarizabilities of the studied molecule indicate that the title compound can be used as a good nonlinear optical material.
Journal ArticleDOI
Vibrational spectroscopy (FTIR and FTRaman) investigation using ab initio (HF) and DFT (B3LYP and B3PW91) analysis on the structure of 2-amino pyridine
TL;DR: The geometries and normal modes of vibrations obtained from ab initio HF and B3LYP/B3PW91 calculations are in good agreement with the experimentally observed data.
Journal ArticleDOI
Molecular structure and solvent effects on the dipole moments and polarizabilities of some aniline derivatives
TL;DR: In this paper, the effects of substituents and solvents on the ground state molecular geometry, dipole moments, polarizabilities and frontier orbital energies of aniline, N-methylaniline (NMA), NEA, DMA and DEA were computed by using the ab initio restricted HF-DFT self-consistent field method (B3LYP) with 6-31G* basis set in vacuum, ethanol and tetrahydrofuran.
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Experimental (FT-IR, FT-Raman, UV and NMR) and quantum chemical studies on molecular structure, spectroscopic analysis, NLO, NBO and reactivity descriptors of 3,5-Difluoroaniline.
Shilendra K. Pathak,Ruchi Srivastava,Alok K. Sachan,Onkar Prasad,Leena Sinha,Abdullah M. Asiri,Mehmet Karabacak +6 more
TL;DR: Detailed investigation of geometrical and electronic structure in ground as well as the first excited state of 3,5-Difluoroaniline (C6H5NF2) was carried out and global and local reactivity descriptors were computed to predict reactivity and reactive sites on the molecule.
References
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Book
Spectrometric identification of organic compounds
TL;DR: In this paper, a sequence of procedures for identifying an unknown organic liquid using mass, NMR, IR, and UV spectroscopy is presented, along with specific examples of unknowns and their spectra.
Book
The infra-red spectra of complex molecules
TL;DR: In this article, the authors present a survey of research work in physics, physical sciences, and physical chemistry, focusing on physics, chemistry, physics, and biology. But they do not discuss their work in this paper.
Journal ArticleDOI
Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors
Anthony P. Scott,Leo Radom +1 more
TL;DR: In this paper, scaling factors for fundamental vibrational frequencies, low-frequency vibrations, zero-point vibrational energies (ZPVE), and thermal contributions to enthalpy and entropy from harmonic frequencies determined at 19 levels of theory have been derived through a least-squares approach.