Journal ArticleDOI
FT-IR, FT-Raman, NMR and UV–vis spectra, vibrational assignments and DFT calculations of 4-butyl benzoic acid
TLDR
The solid phase FTIR and FT-Raman spectra of 4-butyl benzoic acid have been recorded and the structure of the molecule was optimized and the structural characteristics were determined by density functional theory (DFT) using B3LYP method with 6-311++G(d,p) as basis set.About:
This article is published in Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy.The article was published on 2012-01-01. It has received 100 citations till now. The article focuses on the topics: Raman spectroscopy & Chemical shift.read more
Citations
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Journal ArticleDOI
New supramolecular cocrystal of 2-amino-5-chloropyridine with 3-methylbenzoic acids: Syntheses, structural characterization, Hirshfeld surfaces and quantum chemical investigations
Kaliyaperumal Thanigaimani,Nuridayanti Che Khalib,Ersin Temel,Suhana Arshad,Ibrahim Abdul Razak +4 more
TL;DR: In this paper, a cocrystal was synthesized and its single crystal was elucidated by using single crystal X-ray diffraction technique, where the crystal structure is stabilized by Npyridine-H∆∙∙O C, C O−H∓∙ ∙N pyridine and C−H⋯O type hydrogen bonding interactions.
Journal ArticleDOI
A theoretical study on the molecular structure and vibrational (FT-IR and Raman) spectra of new organic-inorganic compound [N(C3H7)4]2SnCl6.
TL;DR: Vibrational study in the solid state of the free Tetrapropylammoniumchloride ligand and the structure of the [N(C3H7)4]2SnCl6 compound was optimized by density functional theory (DFT) using B3LYP method and shows that the calculated values obtained are in much better agreement with the experimental data than those obtained by B3HYP/LanL2DZ.
Journal ArticleDOI
Submerged liquid plasma – low energy synthesis of nitrogen-doped graphene for electrochemical applications
TL;DR: In this paper, a micro-plasma discharge is produced by applying a high electric potential between graphite and Pt electrodes in acetonitrile solvent, and the electrons generated in the microplasmas discharge collide with acetitrile and produce nascent hydrogen and CH2CN radicals.
Journal ArticleDOI
Molecular structure (monomeric and dimeric structure) and HOMO-LUMO analysis of 2-aminonicotinic acid: a comparison of calculated spectroscopic properties with FT-IR and UV-vis.
TL;DR: The experimental and theoretical study of 2-aminonicotinic acid and spectroscopic properties have been searched for the most stable form of the molecule and optimized bond lengths, bond angles, calculated frequencies and electronic transitions showed the agreement with the experimental results.
Journal ArticleDOI
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
References
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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.
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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.