Journal ArticleDOI
Pentachlorocyclopropane/base complexes: matrix isolation infrared spectroscopic and density functional study of C-H- - -N hydrogen bonds.
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Density functional theory (DFT) calculations at the B3LYP level agree well with experiment and support the formation of 1:1 complexes of Pccp/base and distinct changes were observed in ring modes as well as CCl and CCl2 modes.Abstract:
Hydrogen-bonded complexes of pentachlorocyclopropane with the bases acetonitrile, ammonia, monomethylamine, and dimethylamine have been isolated and characterized for the first time in argon matric...read more
Citations
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Journal ArticleDOI
Acetonitrile–water hydrogen-bonded interaction: Matrix-isolation infrared and ab initio computation
TL;DR: In this paper, the 1:1 hydrogen-bonded complex of acetonitrile (CH 3 CN) and water (H 2 O) was trapped in Ar and N 2 matrices and studied using infrared technique.
Journal ArticleDOI
Hydrogen-bonded complexes of acetylene and acetonitrile: A matrix isolation infrared and computational study
TL;DR: In this article, the structure of hydrogen-bonded complexes of acetylene and acetonitrile was investigated using matrix isolation infrared spectroscopy and ab initio computations.
Book ChapterDOI
The Hydrogen Bond: Formation, Thermodynamic Properties, Classification
TL;DR: In this article, the authors define two types of H-bond types: intermolecular and intramolecular Hbond, i.e., two molecules that become independent upon disruption of the H-body.
Journal ArticleDOI
Matrix and polymer soft-landing isolation of selected acids with pyridine and poly(4-vinylpyridine): a comparative infrared spectroscopic study of hydrogen bonding.
TL;DR: The benefit of using both the conventional matrix isolation technique and the polymer soft-landing variation in tandem to probe the structure of these complexes and thus elucidate the nature of the C-H···N, C- H···O═C, and O-H·N linkages is demonstrated.
Journal ArticleDOI
Polymorphs and solvatomorphs of azilsartan medoxomil: Elucidation of solvent-induced construction and conformational diversity
TL;DR: In this paper, two polymorphs of azilsartan medoxomil (AM) and four AM solvatomorphs with toluene (AM-TOL, AM-DIO, 1,4-dioxane, chloroform, and N,N-dimethylacetamide (DMA) have been prepared by the hydrolysis of AM in aqueous-organic solutions.
References
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Journal ArticleDOI
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
Density-functional exchange-energy approximation with correct asymptotic behavior.
TL;DR: This work reports a gradient-corrected exchange-energy functional, containing only one parameter, that fits the exact Hartree-Fock exchange energies of a wide variety of atomic systems with remarkable accuracy, surpassing the performance of previous functionals containing two parameters or more.
Journal ArticleDOI
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.
MonographDOI
The weak hydrogen bond : in structural chemistry and biology
TL;DR: In this paper, the weak hydrogen bond in supramolecular chemistry and biological structures is discussed. But weak and non-conventional hydrogen bonds are not considered in this paper.