Journal ArticleDOI
Molvib - A flexible program for force field calculations
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TLDR
MOLVIB as discussed by the authors is a Fortran program for classical harmonic force field calculations on free and crystalline molecules, which is well suited for large overlay calculations and can handle different types of force fields.About:
This article is published in Journal of Molecular Structure.The article was published on 1990-03-01. It has received 654 citations till now. The article focuses on the topics: Cartesian coordinate system & Force field (chemistry).read more
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Synthesis, growth and characterization of guanidinium hippurate monohydrate single crystals: A new third order nonlinear optical material
TL;DR: In this article, single crystals of a novel organic nonlinear optical (NLO) material-guanidinium hippurate monohydrate (GuHM) -were grown using slow evaporation solution growth technique.
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Experimental and theoretical analyses on structural (monomer and dimeric form), spectroscopic and electronic properties of an organic semiconductor 2,6-dimethoxyanthracene
K Eswar Srikanth,K. Ramaiah,D. Jagadeeswara rao,K. Prabhakara Rao,J Laxman Naik,A. Veeraiah,Jyothi Prashanth +6 more
TL;DR: In this paper, a promising organic semiconductor 2,6-dimethoxyanthracene (2, 6-DA) molecule was widely characterized experimentally through FTIR in the region of 4000-450 cm−1 and FT Raman in the range of 4000−50cm−1, respectively, using Gaussian 09 software using DFT/B3LYP/6-311++G(d,p) method.
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A combined experimental and theoretical investigation of 2-Thienylboronic acid: Conformational search, molecular structure, NBO, NLO and FT-IR, FT-Raman, NMR and UV spectral analysis
Alok K. Sachan,Shilendra K. Pathak,Leena Sinha,Onkar Prasad,Mehmet Karabacak,Abdullah M. Asiri +5 more
TL;DR: In this article, the authors used DFT/B3lyP theory for the optimization of the ground state geometry and simulation of the infrared and Raman spectra of 2-Thienylboronic acid (2TBA) to determine the lowest energy molecular conformation of the studied molecule.
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Molecular structure, vibrational spectra, HOMO, LUMO and NMR studies of 1,2-dichloro-4-nitrobenzene and 2,3,5,6-tetrachloro-1-nitrobenzene based on density functional calculations.
TL;DR: The vibrational spectra of 1,2-dichloro-4-nitrobenzene (DCNB) and 2,3,5,6-tetrachloro (TCNB) were computed using B3LYP methodology with 6-31G* basis set and similarity was achieved between the observed and calculated frequencies by refinement of the scale factors.
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Spectroscopic (FT-IR, FT-Raman, UV–Visible) and quantum chemical studies of 4-Chloro-3-iodobenzophenone
TL;DR: In this article, the vibrational analysis of the substituted Benzophenone molecule 4-Chloro-3-iodobenzophenone (4, 3-ClIBP) is carried out using both FT-IR and FT-Raman spectra and also quantum chemical calculations of the scaled frequencies using the DFT method B3LYP/LanL2DZ basis set.
References
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Vibrational analysis of the n-paraffins—II
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Normal Coordinates: General Theory, Redundant Coordinates, and General Analysis Using Electronic Computers
TL;DR: A system of doing normal coordinate analysis is described which is better suited for use with electronic computers than are current methods and the advantage of using linear potential constants in strained and constrained systems is retained.
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Ab initio calculation of the force field of ethylene
Peter Pulay,Wilfried Meyer +1 more
TL;DR: In this paper, the force field of ethylene has been determined by the force method from SCF-MO wavefunctions using a 73 3 + 1 Gaussian lobe basis set.
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A new damped least-squares method for the calculation of molecular force fields
TL;DR: In this article, a modified Gauss method for the calculation of molecular force fields from spectroscopic data is presented, which is capable of overcoming many of the frequently occurring convergence problems in least-squares force field optimization.
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Calculation of inertia defect: Part IV. Ethylene-type molecules
TL;DR: In this paper, the Coriolis coupling constants and the contributions to the inertia defect from individual vibrational modes are evaluated by using the force constants and fundamental frequencies taken from the literature.