The dipole moment derivatives of gaseous benzene: A comparison of experimental and ab initio values

2006 ◽  
Vol 327 (1) ◽  
pp. 180-186 ◽  
Author(s):  
C. Dale Keefe
Keyword(s):  
Dipole Moment ◽  
Ab Initio ◽  
Derivatives Of ◽  
Gaseous Benzene

Lifetimes and transition dipole moment functions of NaK low lying singlet states: Empirical and ab initio approach

1998 ◽  
Vol 109 (16) ◽  
pp. 6725-6735 ◽  
Author(s):  
M. Tamanis ◽  
M. Auzinsh ◽  
I. Klincare ◽  
O. Nikolayeva ◽  
R. Ferber ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Ab Initio ◽  
Transition Dipole Moment ◽  
Transition Dipole ◽  
Singlet States ◽  
Moment Functions ◽  
Ab Initio Approach

scholarly journals A new ab initio ground-state dipole moment surface for the water molecule

2008 ◽  
Vol 128 (4) ◽  
pp. 044304 ◽  
Author(s):  
Lorenzo Lodi ◽  
Roman N. Tolchenov ◽  
Jonathan Tennyson ◽  
A. E. Lynas-Gray ◽  
Sergei V. Shirin ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Water Molecule ◽  
Ab Initio ◽  
Ground State ◽  
Ground State Dipole Moment

scholarly journals The effect of the solvent nature on the quinoline derivatives physicochemical characteristics

2019 ◽  
Vol 60 (11) ◽  
pp. 31-39
Author(s):  
Vladimir V. Shcherbakov ◽  
◽  
Svetlana V. Kurbatova ◽  
Margarita N. Zemtsova ◽  
◽  
...  
Keyword(s):  
Dipole Moment ◽  
Surface Area ◽  
Chemical Nature ◽  
Solvation Energy ◽  
Biologically Active ◽  
Quinoline Derivatives ◽  
Polar Surface Area ◽  
Polar Surface ◽  
Solvent Nature ◽  
Derivatives Of

The influence of the solvent nature on some physicochemical parameters of the quinoline derivatives molecules is investigated. It was noted that a variety of intermolecular interactions arising between the dissolved substance and the solvent and often accompanied by the phenomena of solvation, association, etc. leads to a variety of structural and energy changes in such systems and complicating their description. The most urgent problems of solutions include issues related to the solubility and bioavailability of biologically active compounds and drugs, the study of their ability to dissolve, the permeability of biological barriers, targeted delivery, etc., as well as the problems associated with the study of sorption of organic compounds from aqueous-organic eluents, for example, in liquid chromatography. Derivatives of quinoline (4-carboxy- and 4-aminoquinoline), known as potential drugs with various types of pharmacological action, were used as research objects. Using quantum chemical calculations, the dipole moment of the amino and carboxy derivatives of quinoline was determined, and the data obtained for vacuum and in solvents of various chemical nature were compared. A significant effect of solvent polarity on the dipole moment of quinoline derivatives dissolved in these solvents was found. The values of the solvation energy of quinoline derivatives in solvents of various chemical nature are calculated. It is shown that a change in the solvation energy is determined both by the structure of the molecules of the quinoline derivatives and by the polarity of the solvent. A nonlinear change in the energy of solvation with a change in the polarity of the solvent is established. A comparison is made of the values of the quinoline derivatives molecules polar surface area in solvents of various chemical nature. It was found that the polar surface area of the studied compounds changes slightly with a change in the nature of the solvent.

scholarly journals Microwave Spectrum, Dipole Moment, Planarity and Stability of syn-Oxalyl Fluoride. Ab Initio Computations of the anti--syn Equilibrium of Oxalyl Fluoride.

1995 ◽  
Vol 49 ◽  
pp. 172-181 ◽  
Author(s):  
K.-M. Marstokk ◽  
Harald Møllendal ◽  
Sture Nordholm ◽  
Per Halfdan Nielsen ◽  
Alf Claesson ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Ab Initio ◽  
Microwave Spectrum ◽  
Ab Initio Computations

Quantum and classical IR spectra of (HCOOH)2, (DCOOH)2 and (DCOOD)2 using ab initio potential energy and dipole moment surfaces

2018 ◽  
Vol 212 ◽  
pp. 33-49 ◽  
Author(s):  
Chen Qu ◽  
Joel M. Bowman
Keyword(s):  
Dipole Moment ◽  
Potential Energy ◽  
Ir Spectra ◽  
Ab Initio ◽  
Ir Spectrum ◽  
Quantum Calculation

Full-dimensional (24 modes) quantum calculation of the IR spectrum of (DCOOD)2, and comparison with classical MD one.

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