On the conformational structure of nicotinamide and methyl-1,4-dihydronicotinamide

1979 ◽  
Vol 44 (9) ◽  
pp. 2633-2638 ◽  
Author(s):  
Hans-Jörg Hofmann ◽  
Josef Kuthan
Keyword(s):  
Molecular Structure ◽  
Continuum Model ◽  
Model Analysis ◽  
Wave Functions ◽  
Conformational Structure ◽  
Influence Of Solvent

The conformation of nicotinamide (I) and 1-methyl-1,4-dihydronicotinamide (II) was examined using the NDDO method. The influence of solvent on the molecular structure of the title compounds was estimated by means of a continuum model. Analysis of the NDDO wave functions contributes to the knowledge about the mechanism of the NADH reduction.

The fragment molecular orbital method combined with density-functional tight-binding and the polarizable continuum model

2016 ◽  
Vol 18 (32) ◽  
pp. 22047-22061 ◽  
Author(s):  
Yoshio Nishimoto ◽  
Dmitri G. Fedorov
Keyword(s):  
Molecular Structure ◽  
Molecular Orbital ◽  
Continuum Model ◽  
Density Functional ◽  
Tight Binding ◽  
Polarizable Continuum Model ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Polarizable Continuum ◽  
Structure Of Proteins

The electronic gap in proteins is analyzed in detail, and it is shown that FMO-DFTB/PCM is efficient and accurate in describing the molecular structure of proteins in solution.

scholarly journals ELECTROSTATIC SCREENING IN FULLERENE MOLECULES

1993 ◽  
Vol 07 (24n25) ◽  
pp. 1593-1599 ◽  
Author(s):  
J. GONZÁLEZ ◽  
F. GUINEA ◽  
M.A.H. VOZMEDIANO
Keyword(s):  
Dielectric Constant ◽  
Continuum Model ◽  
Wave Functions ◽  
Consistency Check ◽  
Long Distance ◽  
Electronic Wave ◽  
Starting Point ◽  
Renormalizable Theory ◽  
Electronic Wave Functions ◽  
Distance Behavior

The screening properties of fullerene molecules are described by means of a continuum model which uses the electronic wave functions of planar graphite as a starting point. The long-distance behavior of the system gives rise to a renormalizable theory, which flows towards a nontrivial fixed point. Its existence implies an anomalous dielectric constant. The screening properties are neither metallic nor insulating. Alternatively, the intramolecular screening is obtained from a simple approximation to the electronic wave functions. Intermolecular effects are also calculated. As a consistency check, it is shown that the observed polarizability of C 60 is well-reproduced.

Molecular Structure of a Cyclic Dimeric Model of Poly(6-hexanelactam)

1993 ◽  
Vol 58 (10) ◽  
pp. 2403-2414 ◽  
Author(s):  
Bohdan Schneider ◽  
Jan Kvarda ◽  
Jiří Dybal ◽  
Pavel Schmidt ◽  
Miloš Suchopárek ◽  
...  
Keyword(s):  
Molecular Structure ◽  
High Temperature ◽  
Low Temperature ◽  
Hydrogen Bonds ◽  
Computational Methods ◽  
Conformational Structure ◽  
Temperature Modification ◽  
Crystalline Forms ◽  
Dimeric Model ◽  
High Temperature Modification

Two crystalline forms of the cylindric dimer of 6-hexanelactam were studied by DSC, Raman, IR, NMR and computational methods. It was found that the high-temperature modification contains the energetically most favoured conformational structure, the low temperature modification contains the energetically less favoured conformation stabilized by stronger hydrogen bonds.

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