Theoretical study on the structure and stability of the clusters of tropylium ion solvated by methanol molecules

Akiya Suzuki, Tomomi Kinoshita, Ken'ichi Takeuchi, Akihiro Wakisaka, Kazunari Yoshizawa

研究成果: ジャーナルへの寄稿記事

2 引用 (Scopus)

抄録

Density functional theory (DFT) B3LYP calculations characterize the structure and stability of the clusters of tropylium ion (Tr+) coordinated by methanol molecules Tr+(MeOH)n with n = 1-7. Methanol molecules are bound together through strong O-H···O type hydrogen bonds, resulting in a cyclic structure when n ≥ 3, and the methanol cluster thus formed coordinates to Tr+ through weak C-H···O type hydrogen bonds. Thus, the formation of the Tr+(MeOH)n clusters is mediated by two kinds of hydrogen bonds. Calculated distances of the O -H···O hydrogen bonds lie in the range 1.570-1.991 Å (1.712 Å in average) while those of the C-H···O hydrogen bonds lie in the range 2.083-2.319 Å (2.160 Å in average). Mass spectroscopic experiments demonstrated that Tr+(MeOH)4 is a dominant, magic-numbered species and that Tr+(MeOH)3 and Tr+(MeOH)5 are minor [Chemical Communication, (2001) in press]. The experimental result is analyzed from the viewpoint of energetics. The specific size effect on the stability of Tr+(MeOH)n is a direct consequence of the stability of the (MeOH)n fragment itself.

元の言語英語
ページ(範囲)117-125
ページ数9
ジャーナルJournal of Molecular Structure: THEOCHEM
574
発行部数1-3
DOI
出版物ステータス出版済み - 11 16 2001

Fingerprint

Methanol
Hydrogen
Hydrogen bonds
Theoretical Models
methyl alcohol
Ions
hydrogen bonds
Molecules
molecules
ions
Density functional theory
communication
fragments
tropylium
density functional theory
Communication
Experiments

All Science Journal Classification (ASJC) codes

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

これを引用

Theoretical study on the structure and stability of the clusters of tropylium ion solvated by methanol molecules. / Suzuki, Akiya; Kinoshita, Tomomi; Takeuchi, Ken'ichi; Wakisaka, Akihiro; Yoshizawa, Kazunari.

:: Journal of Molecular Structure: THEOCHEM, 巻 574, 番号 1-3, 16.11.2001, p. 117-125.

研究成果: ジャーナルへの寄稿記事

Suzuki, Akiya ; Kinoshita, Tomomi ; Takeuchi, Ken'ichi ; Wakisaka, Akihiro ; Yoshizawa, Kazunari. / Theoretical study on the structure and stability of the clusters of tropylium ion solvated by methanol molecules. :: Journal of Molecular Structure: THEOCHEM. 2001 ; 巻 574, 番号 1-3. pp. 117-125.
@article{17f15054e3c04c58b648e144a24a40a7,
title = "Theoretical study on the structure and stability of the clusters of tropylium ion solvated by methanol molecules",
abstract = "Density functional theory (DFT) B3LYP calculations characterize the structure and stability of the clusters of tropylium ion (Tr+) coordinated by methanol molecules Tr+(MeOH)n with n = 1-7. Methanol molecules are bound together through strong O-H···O type hydrogen bonds, resulting in a cyclic structure when n ≥ 3, and the methanol cluster thus formed coordinates to Tr+ through weak C-H···O type hydrogen bonds. Thus, the formation of the Tr+(MeOH)n clusters is mediated by two kinds of hydrogen bonds. Calculated distances of the O -H···O hydrogen bonds lie in the range 1.570-1.991 {\AA} (1.712 {\AA} in average) while those of the C-H···O hydrogen bonds lie in the range 2.083-2.319 {\AA} (2.160 {\AA} in average). Mass spectroscopic experiments demonstrated that Tr+(MeOH)4 is a dominant, magic-numbered species and that Tr+(MeOH)3 and Tr+(MeOH)5 are minor [Chemical Communication, (2001) in press]. The experimental result is analyzed from the viewpoint of energetics. The specific size effect on the stability of Tr+(MeOH)n is a direct consequence of the stability of the (MeOH)n fragment itself.",
author = "Akiya Suzuki and Tomomi Kinoshita and Ken'ichi Takeuchi and Akihiro Wakisaka and Kazunari Yoshizawa",
year = "2001",
month = "11",
day = "16",
doi = "10.1016/S0166-1280(01)00654-6",
language = "English",
volume = "574",
pages = "117--125",
journal = "Computational and Theoretical Chemistry",
issn = "2210-271X",
publisher = "Elsevier BV",
number = "1-3",

}

TY - JOUR

T1 - Theoretical study on the structure and stability of the clusters of tropylium ion solvated by methanol molecules

AU - Suzuki, Akiya

AU - Kinoshita, Tomomi

AU - Takeuchi, Ken'ichi

AU - Wakisaka, Akihiro

AU - Yoshizawa, Kazunari

PY - 2001/11/16

Y1 - 2001/11/16

N2 - Density functional theory (DFT) B3LYP calculations characterize the structure and stability of the clusters of tropylium ion (Tr+) coordinated by methanol molecules Tr+(MeOH)n with n = 1-7. Methanol molecules are bound together through strong O-H···O type hydrogen bonds, resulting in a cyclic structure when n ≥ 3, and the methanol cluster thus formed coordinates to Tr+ through weak C-H···O type hydrogen bonds. Thus, the formation of the Tr+(MeOH)n clusters is mediated by two kinds of hydrogen bonds. Calculated distances of the O -H···O hydrogen bonds lie in the range 1.570-1.991 Å (1.712 Å in average) while those of the C-H···O hydrogen bonds lie in the range 2.083-2.319 Å (2.160 Å in average). Mass spectroscopic experiments demonstrated that Tr+(MeOH)4 is a dominant, magic-numbered species and that Tr+(MeOH)3 and Tr+(MeOH)5 are minor [Chemical Communication, (2001) in press]. The experimental result is analyzed from the viewpoint of energetics. The specific size effect on the stability of Tr+(MeOH)n is a direct consequence of the stability of the (MeOH)n fragment itself.

AB - Density functional theory (DFT) B3LYP calculations characterize the structure and stability of the clusters of tropylium ion (Tr+) coordinated by methanol molecules Tr+(MeOH)n with n = 1-7. Methanol molecules are bound together through strong O-H···O type hydrogen bonds, resulting in a cyclic structure when n ≥ 3, and the methanol cluster thus formed coordinates to Tr+ through weak C-H···O type hydrogen bonds. Thus, the formation of the Tr+(MeOH)n clusters is mediated by two kinds of hydrogen bonds. Calculated distances of the O -H···O hydrogen bonds lie in the range 1.570-1.991 Å (1.712 Å in average) while those of the C-H···O hydrogen bonds lie in the range 2.083-2.319 Å (2.160 Å in average). Mass spectroscopic experiments demonstrated that Tr+(MeOH)4 is a dominant, magic-numbered species and that Tr+(MeOH)3 and Tr+(MeOH)5 are minor [Chemical Communication, (2001) in press]. The experimental result is analyzed from the viewpoint of energetics. The specific size effect on the stability of Tr+(MeOH)n is a direct consequence of the stability of the (MeOH)n fragment itself.

UR - http://www.scopus.com/inward/record.url?scp=0035900236&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0035900236&partnerID=8YFLogxK

U2 - 10.1016/S0166-1280(01)00654-6

DO - 10.1016/S0166-1280(01)00654-6

M3 - Article

VL - 574

SP - 117

EP - 125

JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

SN - 2210-271X

IS - 1-3

ER -