computational study of three dimensional potential energy surfaces in intermolecular hydrogen bonding of cis-urocanic acid

Computational study of three dimensional potential energy surfaces in intermolecular hydrogen bonding of cis-urocanic acid

Computational study of the intramolecular proton transfer between 6-hydroxypicolinic acid tautomeric forms and intermolecular hydrogen bonding in their dimers

This paper is a density functional theory (DFT) calculation of intramolecular proton transfer (IPT) in 6-hydroxypicolinic acid (6HPA, 6-hydroxypyridine-2-carboxylic acid) tautomeric forms. The transition state for the enol-to-keto transition is reported in the gas phase and in four different solvents. The planar and non-planar dimer forms of 6HPA keto and enol, respectively, were also studied i...

computational study of the intramolecular proton transfer between 6-hydroxypicolinic acid tautomeric forms and intermolecular hydrogen bonding in their dimers

this paper is a density functional theory (dft) calculation of intramolecular proton transfer (ipt) in 6-hydroxypicolinic acid (6hpa, 6-hydroxypyridine-2-carboxylic acid) tautomeric forms. the transition state for the enol-to-keto transition is reported in the gas phase and in four different solvents. the planar and non-planar dimer forms of 6hpa keto and enol, respectively, were also studied i...

Automatic Generation of Intermolecular Potential Energy Surfaces.

A method is developed for automatic generation of intermolecular two-body, rigid-monomer potential energy surfaces based on symmetry-adapted perturbation theory (SAPT). It is also possible to substitute SAPT interaction energies by values computed using sufficiently high-level supermolecular methods. The long-range component of the potential is obtained from a rigorous asymptotic expansion with...

a comparative study of the theme of "marriage" in three victorian novelists: charles dickens, george eliot and thomas hardy

این تحقیق کوشیده است با انتخاب پنج رمان از میان آثار برگزیده، «چارلز دیکنز»، «جورج الیوت» و «توماس هاردی » و با رویکردی تطبیقی به بررسی درونمایه ی «ازدواج» در آثار این سه رمان نویس بزرگ دوره ی ویکتوریا بپردازد. فرضیه ی اولیه ی تحقیق این بوده است که چارلز دیکنز (1870- 1812) با زبانی شوخ و گزنده، جورج الیوت(1880- 1819) با نگاهی آموزشی–اندرزگونه و توماس هاردی(1928- 1840) با رویکردی تلخ وانتقادی به...

Inductive 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...