An optimum strategy for solution chemistry using semiempirical molecular orbital method. II. Primary importance of reproducing electrostatic interaction in the QM/MM framework

2010 ◽  
Vol 31 (14) ◽  
pp. 2628-2641 ◽  
Author(s):  
Yoshiyuki Koyano ◽  
Norio Takenaka ◽  
Yukinori Nakagawa ◽  
Masataka Nagaoka
Keyword(s):  
Molecular Orbital ◽  
Electrostatic Interaction ◽  
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.

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.

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