Computer Modeling of Phenyl Acetate Hydrolysis in Water and in Reaction with .beta.-Cyclodextrin: Molecular Orbital Calculations with the Semiempirical AM1 Method and the Langevin Dipole Solvent Model

1995 ◽  
Vol 99 (8) ◽  
pp. 2312-2323 ◽  
Author(s):  
Victor B. Luzhkov ◽  
Carol A. Venanzi
Keyword(s):  
Computer Modeling ◽  
Molecular Orbital ◽  
Am1 Method ◽  
Phenyl Acetate ◽  
Molecular Orbital Calculations ◽  
Beta Cyclodextrin ◽  
Solvent Model ◽  
Semiempirical Am1 Method

ELECTRO-ABSORPTION SPECTROSCOPY AND SEMI-EMPIRICAL MOLECULAR ORBITAL CALCULATIONS OF POLAR RETINOID ANALOGUES

2001 ◽  
Vol 15 (28n30) ◽  
pp. 3773-3776
Author(s):  
HIDEKI HASHIMOTO ◽  
KINGO HATTORI ◽  
TAKASHI YAMADA ◽  
TAKAYOSHI KOBAYASHI
Keyword(s):  
Molecular Orbital ◽  
Figure Of Merit ◽  
Am1 Method ◽  
Molecular Orbital Calculations ◽  
Nonlinear Optical Material ◽  
Stark Spectroscopy ◽  
Third Order ◽  
The Third ◽  
Chain Lengths ◽  
Semi Empirical

Nonlinear polarizabilities of a series of polar retinoid analogues were determined experimentally by means of electro-absorption (Stark) spectroscopy. The dependence of the magnitude of nonlinear polarizabilities on polyene chain-lengths as well as on the strength of electron-accepting groups was systematically compared. Semi-empirical molecular orbital calculations using AM1 Hamiltonian (MNDO-AM1 method) could quantitatively predict the second (β) and the third (γ) order nonlinear polarizabilities of the present set of molecules except for the γ value of C20BDCInd. The real and imaginary parts of χ(3)(-ω;0,0,ω) spectra were calculated in order to account the figure of merit of the third-order nonlinear optical material.

Interactions between Methylene Blue and Pullulan According to Molecular Orbital Calculations

2020 ◽  
Vol 140 (11) ◽  
pp. 529-533
Author(s):  
Pasika Temeepresertkij ◽  
Saranya Yenchit ◽  
Michio Iwaoka ◽  
Satoru Iwamori
Keyword(s):  
Methylene Blue ◽  
Molecular Orbital ◽  
Molecular Orbital Calculations

A pairwise additivity scheme for conformational energies of substituted ethanes

1975 ◽  
Vol 343 (1632) ◽  
pp. 1-10 ◽  
Keyword(s):  
Large Deviations ◽  
Ab Initio ◽  
Dihedral Angle ◽  
Molecular Orbital ◽  
Methyl Groups ◽  
Molecular Orbital Calculations ◽  
Linear Combinations ◽  
Strongly Interacting ◽  
Conformational Energies

Ab initio molecular orbital calculations are used to explore additivity in the conformational energies of poly-substituted ethanes in terms of conformational energies of ethane and appropriate mono- and 1,2-di-substituted derivatives. Such relations would allow complex calculations for poly-substituted ethanes to be replaced by much simpler ones on a small number of parent molecules. General expressions for the linear combinations are derived from the assumption that interactions between vicinal substituents are pairwise additive and depend only on the vicinal dihedral angle. The additivity scheme is tested for 15 ethanes, di-, tri- or tetrasubstituted by cyano and methyl groups and for a smaller number of fluoroethanes. Additivity applies to within 0.1- 0.3 k J mol -1 in the methylethanes and mostly to within about 0.7- 0.8 kJ mol -1 in cyanoethanes. Large deviations are found among the geminally substituted fluoroethanes. It is suggested that the additivity approximation is most successful in the absence of strongly interacting geminal groups. Predictions are made of conformational energies of ten hexa(cyano- and methyl-) substituted ethanes.

ChemInform Abstract: MOLECULAR ORBITAL CALCULATIONS ON THE C2H4SH+ CATION

1976 ◽  
Vol 7 (10) ◽  
pp. no-no
Author(s):  
JAMES W. GORDON ◽  
GEORGE H. SCHMID ◽  
IMRE G. CSIZMADIA
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbital Calculations
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