Journal ArticleDOI
Vibrational Energy Distribution Analysis (VEDA): Scopes and limitations
TLDR
The possibility for an automatic optimization of PED contributions is a unique feature of the VEDA program absent in any other programs performing PED analysis.About:
This article is published in Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy.The article was published on 2013-10-01. It has received 934 citations till now.read more
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Vibrational Spectroscopy of Ionic Liquids
TL;DR: The conceptual basis of theoretical frameworks which have been used to interpret vibrational spectra of ionic liquids are reviewed, helping the reader to distinguish the scope of application of different methods of calculation.
Journal ArticleDOI
Graphene Dendrimer-stabilized silver nanoparticles for detection of methimazole using Surface-enhanced Raman scattering with computational assignment
TL;DR: The density functional theory (DFT) approach was utilized to provide reliable assignment of the key Raman bands and a low detection limit of 1.43 × 10−12 M was successfully obtained.
Journal ArticleDOI
Oxazine Ring-Related Vibrational Modes of Benzoxazine Monomers Using Fully Aromatically Substituted, Deuterated, 15N Isotope Exchanged, and Oxazine-Ring-Substituted Compounds and Theoretical Calculations
Lu Han,Daniela Iguchi,Phwey S. Gil,Tyler R. Heyl,Victoria M. Sedwick,Carlos Rodriguez Arza,Seishi Ohashi,Daniel J. Lacks,Hatsuo Ishida +8 more
TL;DR: This study shows that the disappearance of a 960-900 cm-1 band in infrared spectroscopy is a mixture of the O-C2 stretching of the oxazine ring and the phenolic ring vibrational modes, important for polymerization studies of benzoxazines that utilize vibrationalSpectroscopy.
Journal ArticleDOI
Synthesis, spectroscopic (FT-IR, FT-Raman, NMR, UV–Visible), NLO, NBO, HOMO-LUMO, Fukui function and molecular docking study of (E)-1-(5-bromo-2-hydroxybenzylidene)semicarbazide
TL;DR: In this paper, the authors synthesized and characterized the (E)-1-(5-bromo-2-hydroxybenzylidene)semicarbazide (15BHS) by FT-IR, FT-Raman, UV, 1HNMR and 13CNMR spectral analysis.
Journal ArticleDOI
Quantum computational, Spectroscopic Investigations on N-(2-((2-chloro-4,5-dicyanophenyl)amino)ethyl)-4-methylbenzenesulfonamide by DFT/TD-DFT with Different Solvents, Molecular Docking and Drug-Likeness Researches
TL;DR: In this article , the experimental (x-ray, FT-IR NMR and UV-Vis) and theoretical researches of N-(2-((2-chloro-4,5-dicyanophenyl)amino)ethyl)-4-methylbenzenesulfonamide molecule were conducted.
References
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Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
TL;DR: In this paper, a detailed study of correlation effects in the oxygen atom was conducted, and it was shown that primitive basis sets of primitive Gaussian functions effectively and efficiently describe correlation effects.
Gaussian 09W, revision A. 02
Michael J. Frisch,G.W. Trucks,H.B. Schlegel,G.E. Scuseria,Robb,J.R. Cheeseman,G. Scalmani,V. Barone,Benedetta Mennucci,G.A. Petersson +9 more
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Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through krypton
TL;DR: In this paper, correlation consistent and augmented correlation consistent basis sets for the third row main group atoms gallium through krypton were determined for the gallium atom, and the results showed good convergence to an apparent complete basis set limit.
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Systematic AB Initio Gradient Calculation of Molecular Geometries, Force Constants, and Dipole Moment Derivatives
TL;DR: In this paper, a new basis set, denoted 4-21, is presented for first-row atoms, which is nearly equivalent to the 4-31G set but requires less computational effort.
Journal ArticleDOI
Normal Vibrations of N‐Methylacetamide
TL;DR: In this paper, the inplane normal vibrations of Nmethylacetamide and its deuterated compound were calculated as a six-body problem and the normal modes as well as the distributions of the potential energy among symmetry coordinates were also calculated.