An optimum strategy for solution chemistry using semiempirical molecular orbital method: Importance of description of charge distribution

2009 ◽  
pp. NA-NA ◽  
Author(s):  
Norio Takenaka ◽  
Yoshiyuki Koyano ◽  
Yukinori Nakagawa ◽  
Masataka Nagaoka
Keyword(s):  
Charge Distribution ◽  
Molecular Orbital ◽  
Solution Chemistry ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Optimum Strategy ◽  
Semiempirical Molecular Orbital

Study of a Dielectric Constant Due to Electronic Polarization Using a Semiempirical Molecular Orbital Method I

2001 ◽  
Vol 40 (Part 1, No. 8) ◽  
pp. 4829-4836 ◽  
Author(s):  
Kotaro Yamada ◽  
Atsushi Saiki ◽  
Hiroyuki Sakaue ◽  
Shoso Shingubara ◽  
Takayuki Takahagi
Keyword(s):  
Dielectric Constant ◽  
Molecular Orbital ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Electronic Polarization ◽  
Semiempirical Molecular Orbital

scholarly journals The Study of Y-Aromaticity. IV. Tridentenes with Irregular Arm Lengths

2021 ◽  
Author(s):  
Takayuki OHMAE
Keyword(s):  
Molecular Orbital ◽  
Central Atom ◽  
Kinetic Stability ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Conjugated Systems ◽  
Calculation Results ◽  
Linear Conjugated Systems ◽  
Semiempirical Molecular Orbital

To increase the number of synthetic targets having Y-aromaticity, we proposed (<i>n, l, m</i>)-tridentenes, in which the lengths of the three linear conjugated systems, extending from the central atom of the Y-shaped structure of n-tridentene were made irregular. The calculation results obtained using the semiempirical molecular orbital method suggested the existence of a compound that is energetically stabilized and 43 compounds with expectable kinetic stability.

INDUCTIVE AND MESOMERIC EFFECTS IN SUBSTITUTED FULVENE AND PYRIDINE DERIVATIVES

1963 ◽  
Vol 41 (11) ◽  
pp. 2759-2766 ◽  
Author(s):  
J. P. Cartier ◽  
C. Sandorfy
Keyword(s):  
Charge Distribution ◽  
Molecular Orbital ◽  
Orbital Method ◽  
Electronic Charge ◽  
Pyridine Derivatives ◽  
Molecular Orbital Method ◽  
Electronic Charge Distribution

The electronic charge distribution in substituted fulvene and pyridine derivatives is examined using the simple Hückel molecular orbital method. Parameters characterizing the electronegativity of the substituent and the carbon to which it is linked are varied in order to cover actually existing substituents.It is found that the nature of the inductive and mesomeric effects is not basically different from that in the case of benzene. The most negative sites in fulvene show a certain variation with the place of substitution. In pyridine they are the ortho and para carbons for meta substitution and the meta carbons for ortho and para substitution.

scholarly journals The Study of Y-Aromaticity. IV. Tridentenes with Irregular Arm Lengths

2021 ◽  
Author(s):  
Takayuki OHMAE
Keyword(s):  
Molecular Orbital ◽  
Central Atom ◽  
Kinetic Stability ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Conjugated Systems ◽  
Calculation Results ◽  
Linear Conjugated Systems ◽  
Semiempirical Molecular Orbital

To increase the number of synthetic targets having Y-aromaticity, we proposed (<i>n, l, m</i>)-tridentenes, in which the lengths of the three linear conjugated systems, extending from the central atom of the Y-shaped structure of n-tridentene were made irregular. The calculation results obtained using the semiempirical molecular orbital method suggested the existence of a compound that is energetically stabilized and 43 compounds with expectable kinetic stability.

Sign in / Sign up

Export Citation Format

Share Document