Hydrogen Bonds
نویسندگان
چکیده
منابع مشابه
DFT-PBE, DFT-D, and MP2 Studies on the H2O•••HNH and HOH•••NH2 Hydrogen Bonds in Water-Aniline Complexes
DFT-GGA method of Perdew-Burke-Ernzerhof (PBE) is used with aug-cc-PVTZ, 6-311++G**, and Def2-TZVP large basis sets to study the hydrogen bond interactions between oxygen lone pair as a donor electron with hydrogen atom connected to the aniline’s nitrogen as an electron acceptor (H2O···HNH-Ph), and nitrogen lone pair with hydrogen of water molecule (Ph-H2N···HOH...
متن کاملThe Effect of Hydrogen Bonding and π–π Stacking to Stabilization of 3D Networks of a New Proton Compound, (a-6-mpyH)(Hpyzd) H2O
A new proton transfer compound, formulated as (Hamp-6-pic)(Hpyzd) ∙H2O (1), has been synthesized from the reaction of pyrazine-2,3-dicarboxylic acid (H2pyzd) and 2-amino-6-methyl pyridine (amp-6-pic), in 1:1 molar ratio. Extensive O−H×××O, N−H×××N and O−H×××O hydrogen bonds involving (Hamp-6-pic)+ cation, (Hpyzd)- anion and co-crystal water molecule٫ static electronic٫ and π…π stacking interac...
متن کاملInductive Effect of Bioactive Intermolecular Hydrogen Bonding Complex of 1,2,4,5 –Tetrazine and Inorganic Acid by NMR and QTAIM
In this paper, NMR and QTAIM analysis for three substituted of T2SA complex was investigated in the gas and four solvents at DFT level. Intermolecular O–H…N hydrogen bonds between 1,2,4,5-Tetrazine and Sulphurous acids enhance the stability of complex.1,2,4,5-Tetrazine is a highly reactive diene for [4+2] inverse-Diels–Alder cycloaddition processes and an excellent precursor to attain the pyrid...
متن کاملTheoretical Study of Heteroatom Resonance-Assisted Hydrogen Bond: Effect of Substituent on π-delocalization
The concept of Resonance Assisted Hydrogen Bond (RAHB), which usually occurs in b diketons, has a remarkable role in chemistry. These molecules, which contain heteroatom particularly O and N, are species with biological interest in protein folding and DNA pairing. Therefore, the amplification of hydrogen bonds strength by substituents may be important in life scie...
متن کاملA Theoretical Charge Density Investigation on Histidine-Histidine Dipeptide in Gas Phase
In the present work, an extensive theoretical calculation study on Histidine-Histidine dipeptide in gas phase is done by using DFT method with Gaussian 98 program. Through investigations on the molecular geometries of this molecule it is found that there is six rings in the molecules not two rings. The presence of four intramolecular hydrogen bonds is responsible for the formation of additional...
متن کاملONE-DIMENSIONAL TREATMENT OF HYDROGEN BOND PART1 THE CASE OF THE LINEAR HYDROGENBOND
The one-dimensional model of Lippincott and Schroeder for hydrogen bond has Been re-examined and it has been shown that O-H bond distance depends on repulsive van der Waals and attractive electrostatic potentials.it has been shown that constant b in the van der Waals repulsion potential is not transferable to all hydrogen bonds. The possibility of obtaining the semi-empircal parameters i...
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