Journal ArticleDOI
Natural bond orbital analysis, electronic structure, non-linear properties and vibrational spectral analysis of l-histidinium bromide monohydrate: A density functional theory
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TLDR
The natural bond orbital (NBO) analysis confirms the occurrence of strong intra and intermolecular N-H⋯O hydrogen bonding.About:
This article is published in Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy.The article was published on 2011-10-15. It has received 126 citations till now. The article focuses on the topics: Bond order & Natural bond orbital.read more
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FT-IR and FT-Raman spectra, thermo dynamical behavior, HOMO and LUMO, UV, NLO properties, computed frequency estimation analysis and electronic structure calculations on α-bromotoluene.
TL;DR: The calculated HOMO and LUMO energies show that charge transfer occurs within molecule and the scaled B3LYP/6-311++G(d,p) results show the best agreement with the experimental values over the other methods.
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Spectroscopic properties, NLO, HOMO-LUMO and NBO analysis of 2,5-Lutidine
M. Govindarajan,Mehmet Karabacak +1 more
TL;DR: A study on the electronic properties, such as HOMO and LUMO energies, were performed by time-dependent DFT (TD-DFT) approach and shows excellent agreement between experimental and calculated frequencies in B3LYP/6-311++G(d,p) basis set.
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Spectroscopic (infrared, Raman, UV and NMR) analysis, Gaussian hybrid computational investigation (MEP maps/HOMO and LUMO) on cyclohexanone oxime
TL;DR: Comparison of the observed fundamental vibrational frequencies of CHO and calculated results by density functional and HF methods indicates that B3LYP is superior to the scaled HF and B3PW91 approach for molecular vibrational problems.
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Synthesis, analysis of spectroscopic and nonlinear optical properties of the novel compound: (S)-N-benzyl-1-phenyl-5-(thiophen-3-yl)-4-pentyn-2-amine
TL;DR: The linear polarIZability and first hyper polarizability of the studied molecule indicate that the compound is a good candidate of nonlinear optical materials.
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FT-IR, FT-Raman and UV spectral investigation: Computed frequency estimation analysis and electronic structure calculations on chlorobenzene using HF and DFT
TL;DR: The thermodynamic properties of the title compound at different temperatures have been calculated, revealing the correlations between heat capacity, entropy, and enthalpy changes (H) and temperatures.
References
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Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
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Accurate and simple analytic representation of the electron-gas correlation energy
John P. Perdew,Yue Wang +1 more
TL;DR: A simple analytic representation of the correlation energy for a uniform electron gas, as a function of density parameter and relative spin polarization \ensuremath{\zeta}, which confirms the practical accuracy of the VWN and PZ representations and eliminates some minor problems.
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Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint
Book
Advanced Inorganic Chemistry
TL;DR: Cotton and Wilkinson's Advanced Inorganic Chemistry (AIC) as discussed by the authors is one of the most widely used inorganic chemistry books and has been used for more than a quarter century.
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.