Thermal instability of 5-(9-anthrylmethyl)-10-methyl-5,10- dihydrophenazine. A quantum chemical DFT study

Nurbosyn U. Zhanpeisov; Akira Sugimoto; Kazuhiko Mizuno; Masakazu Anpo; Jerzy Leszczynski

doi:10.1016/S0166-1280(02)00235-X

Thermal instability of 5-(9-anthrylmethyl)-10-methyl-5,10- dihydrophenazine. A quantum chemical DFT study

Nurbosyn U. Zhanpeisov, Akira Sugimoto, Kazuhiko Mizuno, Masakazu Anpo, Jerzy Leszczynski

Research output: Contribution to journal › Article › peer-review

2 Citations (Scopus)

Abstract

Density functional calculations at B3LYP/6-31G* level were presented for some derivatives of dihydrophenazine. In agreement with the experimental observations, both compounds 1 and 2 have been found to establish non-planar orientations in regard to their dihydrophenazine moiety. Both the non-planarity and polarity of 1 is slightly higher than those of 2. The presence of the H atom of the anthracene moiety which lies so close to the N-site of the dihydrophenazine fragment might be the reason for the thermal instability of 1.

Original language	English
Pages (from-to)	149-153
Number of pages	5
Journal	Journal of Molecular Structure: THEOCHEM
Volume	592
Issue number	1-3
DOIs	https://doi.org/10.1016/S0166-1280(02)00235-X
Publication status	Published - 2002 Sept 13
Externally published	Yes

Keywords

Density functional theory calculations
Dihydrophenazine derivatives
Thermal instability

ASJC Scopus subject areas

Biochemistry
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1016/S0166-1280(02)00235-X

Cite this

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abstract = "Density functional calculations at B3LYP/6-31G* level were presented for some derivatives of dihydrophenazine. In agreement with the experimental observations, both compounds 1 and 2 have been found to establish non-planar orientations in regard to their dihydrophenazine moiety. Both the non-planarity and polarity of 1 is slightly higher than those of 2. The presence of the H atom of the anthracene moiety which lies so close to the N-site of the dihydrophenazine fragment might be the reason for the thermal instability of 1.",

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T1 - Thermal instability of 5-(9-anthrylmethyl)-10-methyl-5,10- dihydrophenazine. A quantum chemical DFT study

AU - Zhanpeisov, Nurbosyn U.

AU - Sugimoto, Akira

AU - Mizuno, Kazuhiko

AU - Anpo, Masakazu

AU - Leszczynski, Jerzy

PY - 2002/9/13

Y1 - 2002/9/13

N2 - Density functional calculations at B3LYP/6-31G* level were presented for some derivatives of dihydrophenazine. In agreement with the experimental observations, both compounds 1 and 2 have been found to establish non-planar orientations in regard to their dihydrophenazine moiety. Both the non-planarity and polarity of 1 is slightly higher than those of 2. The presence of the H atom of the anthracene moiety which lies so close to the N-site of the dihydrophenazine fragment might be the reason for the thermal instability of 1.

AB - Density functional calculations at B3LYP/6-31G* level were presented for some derivatives of dihydrophenazine. In agreement with the experimental observations, both compounds 1 and 2 have been found to establish non-planar orientations in regard to their dihydrophenazine moiety. Both the non-planarity and polarity of 1 is slightly higher than those of 2. The presence of the H atom of the anthracene moiety which lies so close to the N-site of the dihydrophenazine fragment might be the reason for the thermal instability of 1.

KW - Density functional theory calculations

KW - Dihydrophenazine derivatives

KW - Thermal instability

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Thermal instability of 5-(9-anthrylmethyl)-10-methyl-5,10- dihydrophenazine. A quantum chemical DFT study

Abstract

Keywords

ASJC Scopus subject areas

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