Structural Chemistry

, том 18 , издание 1 , страницы 25-31

Using three major criteria to evaluate aromaticity of five-member C-containing rings and their Si-, N-, and P-substituted aromatic heterocyclics

Тип публикации: Journal Article

Дата публикации: 2006-12-20

Springer Nature

Structural Chemistry

SCImago Q3

WOS Q3

БС3

SJR: 0.365

CiteScore: 4.7

Impact factor: 2.3

ISSN: 10400400, 15729001

DOI: 10.1007/s11224-006-9114-1

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Physical and Theoretical Chemistry

Condensed Matter Physics

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In this paper, we used bond-length equalization, aromatic stabilization energies (ASE) and nucleus-independent chemical shifts (NICS), calculated with (density functional theory) B3LYP levels at the 6-311+G** basis set, to evaluate the aromaticity of a set of 38 five-member planar π-electron aromatic systems: sila-, aza- and phospha- derivatives and their parent systems. The result revealed statistically significant correlations among the above three criteria, and the order of aromaticity of the whole set was: Aza- derivatives rings > Phospha- derivatives rings > Sila- derivatives rings > Carbon-containing rings; NICS(0.6) and NICS(0.8) had the same results in evaluating the order of aromaticity in our case.

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Wang L. et al. Using three major criteria to evaluate aromaticity of five-member C-containing rings and their Si-, N-, and P-substituted aromatic heterocyclics // Structural Chemistry. 2006. Vol. 18. No. 1. pp. 25-31.

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Wang L., WANG H., Dong W. B., Ge Q. Yu., Li L. Using three major criteria to evaluate aromaticity of five-member C-containing rings and their Si-, N-, and P-substituted aromatic heterocyclics // Structural Chemistry. 2006. Vol. 18. No. 1. pp. 25-31.

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TY - JOUR

DO - 10.1007/s11224-006-9114-1

UR - https://doi.org/10.1007/s11224-006-9114-1

TI - Using three major criteria to evaluate aromaticity of five-member C-containing rings and their Si-, N-, and P-substituted aromatic heterocyclics

T2 - Structural Chemistry

AU - Wang, Lei

AU - WANG, HAI-JUN

AU - Dong, Wei Bo

AU - Ge, Qing Yu

AU - Li, Lin

PY - 2006

DA - 2006/12/20

PB - Springer Nature

SP - 25-31

IS - 1

VL - 18

SN - 1040-0400

SN - 1572-9001

ER -

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@article{2006_Wang,

author = {Lei Wang and HAI-JUN WANG and Wei Bo Dong and Qing Yu Ge and Lin Li},

title = {Using three major criteria to evaluate aromaticity of five-member C-containing rings and their Si-, N-, and P-substituted aromatic heterocyclics},

journal = {Structural Chemistry},

year = {2006},

volume = {18},

publisher = {Springer Nature},

month = {dec},

url = {https://doi.org/10.1007/s11224-006-9114-1},

number = {1},

pages = {25--31},

doi = {10.1007/s11224-006-9114-1}

}

MLA

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MLA Скопировать

Wang, Lei, et al. “Using three major criteria to evaluate aromaticity of five-member C-containing rings and their Si-, N-, and P-substituted aromatic heterocyclics.” Structural Chemistry, vol. 18, no. 1, Dec. 2006, pp. 25-31. https://doi.org/10.1007/s11224-006-9114-1.

Издатель

Springer Nature

Журнал

Structural Chemistry

SCImago Q3

WOS Q3

БС3

SJR

0.365

CiteScore

4.7

Impact factor

2.3

ISSN

10400400 (Print)

15729001 (Electronic)

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