Journal ArticleDOI
FT-IR, FT-Raman, NMR and UV-Vis spectra and DFT calculations of 5-bromo-2-ethoxyphenylboronic acid (monomer and dimer structures).
TLDR
The computational results diagnose the most stable conformer of 5Br2EPBA as Trans-Cis (TC) form as well as a detailed description of the structural and physicochemical properties of the title molecule.About:
This article is published in Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy.The article was published on 2015-02-25. It has received 26 citations till now. The article focuses on the topics: Molecular geometry & HOMO/LUMO.read more
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Computational Studies, NMR and Ir Spectral Analysis, Normal Coordinate Analysis, and Thermodynamic Properties of 2-Fluoro-4-Pyridineboronic Acid
TL;DR: In this article, the conformational stability, vibrational frequencies, and thermodynamic parameters of 2-fluoro-4-pyridineboronic acid (FPB, C5H5BFNO2) are theoretically predicted using DFT-B3LYP with 6-31G(d), 6−31+G (d,p), and 6−311++G(D,p) basis sets employing the Gaussian 09 software.
Journal ArticleDOI
Two fluoro compounds of main group elements: Synthesis, characterization, theoretical and spectroscopic study
TL;DR: In this article, two new compounds of fluorine, (C2H5)4N[I2F] and (C 2H5]4NF, I2 and Br2, have been easily synthesized in a nearly quantitative manner.
Journal ArticleDOI
Synthesis, Crystal structure, Theoretical Chemical Activitiy, Electrophilicity-Based Charge Transfer (ECT) with DNA bases and Molecular Docking Studies of 2-amino-4-(2,4-dimethoxyphenyl)-5,6-dihydrobenzo[H]quinoline-3-carbonitrile
TL;DR: In this paper , the title compound is synthesized and characterized by X-ray diffraction method, FT-IR, UV-Vis, TGA and NMR spectroscopy and all theoretical computations (NBO, FMOs, MEP, FF, ECT) are calculated by density functional theory at B3LYP level by using 6-311G(d,p) basis set.
Journal ArticleDOI
Synthesis and Theoretical Calculations of 2-(p-Tolyl)-2,3-Dihydro-1H-Perimidineusing Density Functional Theory
TL;DR: In this article, a 2-(p-tolyl)-2,3-dihydro-1H-perimidine (TDHP) is synthesized from 1,8-naphthalenediamine and 4-methylbenzaldehyde by embedding a one-carbon unit between the nitrogen followed by ring closure using green chemistry approach.
Posted ContentDOI
The Quantum Mechanical Computations of the Conformational, Structural, Electronic and Spectroscopic Properties of 3-Cyanophenylboronic Acide
TL;DR: In this paper , a conformational analysis of 3-cyanophenylboronic acid (3-CyBA) molecule was carried out by calculating potential energy surface (PES) as a function of two dihedral angles, using DFT/B3LYP/6-31G level of theory.
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.
Journal ArticleDOI
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
TL;DR: Numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, show that density-functional formulas for the correlation energy and correlation potential give correlation energies within a few percent.
Journal ArticleDOI
Inhomogeneous Electron Gas
P. C. Hohenberg,Walter Kohn +1 more
TL;DR: In this article, the ground state of an interacting electron gas in an external potential was investigated and it was proved that there exists a universal functional of the density, called F[n(mathrm{r})], independent of the potential of the electron gas.
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.