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RISINTRAMOLECULAR HYDROGEN BONDING AND KETO CONTENT IN α-HALO SUBSTITUTED 1,1,1-TRIFLUORO -5,5-DIMETHYL-2,4-HEXANDIONE
Table 1: Intramolecular hydrogen bond energies, EHB, and selected geometrical parameters
related to hydrogen bond strength, all calculated at B3LYP/6-311++G**....
A Combined Study on the Crystal Structure and Hydrogen Bonds of [NH2(C2H5)2][4-CH3-C6H4-S(O)2NHP(O)(O)(N(C2H5)2)].H2O
contains three components including one [NH2(C2H5)2]+ cation, one
[4-CH3-C6H4-S(O)2NHP(O)(O)(N(C2H5)2)]– anion and one H2O molecule which
are involving in hydrogen bonding interaction forming linear arrangement along
to the a axis...
Synthesis and Characterization of N-dichloroacetyl-N’,N’’ (cyclohexyl methyl) phosphoric triamide
atoms are 359.5° and 353.4°, respectively and the P-N3-C3 angle is 123.33(14)° .The molecule exists as an extended hydrogen-bonded chain which is produced by intermolecular –P=O…H-N- hydrogen bonds....
Theoretical Study on the Microsolvation of Alanin at the X3LYP Level
_ (EAla + EH2O) and the values are calculated. The values of Gibbs energy and enthalpy of ZAla–(H2O)n=2–5 complexes are presented relative to the corresponding Ala–(H2O)n=2–5 complexes. The frequencies of hydrogen bond bridging modes, O--H and N--H have...
Structure and hydrogen bond strength of the enol form of Furoylacethylacetone
From the theoretical point of view, 32 enol forms for FAA can be drawn, which only four cisenol
conformers have the six-membered chelated ring of the intramolecular hydrogen
bonding (IHB). For comparison, the ...
Two single-enantiomer (R and S) Amidophosphoesters
structures, the chiral one-dimensional hydrogen-bonded architectures, however, they are mirror images of each other. The assemblies of these compounds include the non-centrosymmetric graph-set motif C(4) and the compounds crystallize in the chiral space group...
Two new XP(O)[NHC(CH3)3]2 phosphoramidates, with X = (CH3)2N and [(CH3)3CNH]2P(O)(O)
) consists of six independent molecules which aggregate through P(O)…(H—N)2 hydrogen bonds, giving R21(6) loops and forming two independent chains parallel to the a axis. Of the 12 independent tert-butyl groups, five are disordered over two different...
QTAIM and NBO Analysis of a New Oxidative Salt of 1,1/-(Ethane-1, 2-diyl) Dipyridinium bisiodate
contributions. Hydrogen bond interactions were analyzed by the
quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) analysis. For
QTAIM studies, wave functions which were generated by DFT method have been applied to be...
Sensing Activity of a New Generation of Thiourea-based Receptors; A Theoretical Study on the Anion Sensing
A theoretical density functional theory (DFT) study was done on a series of the neutral N-phenylthiourea substituents (p-OC2H5, p-CH3, m-CH3, H, p-Cl, p-Br, m-Cl, and p-NO2) as the sensor of acetate and fluoride anions. The hydrogen bond character...
Drug-DNA interaction, A joint DFT-D3/MD study on the Safranal as an anticancer and DNA nanostructure model
In this research, the interaction of safranal (2,6,6-trimethylcyclohexa-1,3-dien-1-carboxaldehyde) as an anti-cancer drug and a Dickerson B-DNA by a combination of the quantum mechanics and molecular dynamic (MD) simulations ...