Theoretical analysis of C60 and its Pt-derivatives

Kee Hag Lee; Han Myoung Lee; Wang Ro Lee

doi:10.1016/0379-6779(94)02934-Q

Theoretical analysis of C₆₀ and its Pt-derivatives

Kee Hag Lee^*
, Han Myoung Lee
, Wang Ro Lee

^*Corresponding author for this work

Office of Educational Innovation

Wonkwang University

Research output: Contribution to journal › Journal article › peer-review

3 Scopus citations

Abstract

The electronic structures of the C₆₀, (H₃P)₂Pt(η²-C₂H₄), and (H₃P)₂Pt(η²-C₆₀) are calculated by using the EHT-MO method with the fragment analysis. We have modified the EHT parameters so as to yield the energy level correlation and optical transition gap for the previous theoretical result of C₆₀. In Pt-derivatives, our FMO results with the modified parameters show that the carbon-carbon double bonds of C₆₀ and ethene react like those of electron-poor arenes and alkenes. Back donation is much stronger in the C₆₀ complex than in the ethylene complex : the amount of charge transfer is about two times larger and the stabilization energy is about 0.24eV larger.

Original language	English
Pages (from-to)	1501-1502
Number of pages	2
Journal	Synthetic Metals
Volume	70
Issue number	1-3
DOIs	https://doi.org/10.1016/0379-6779(94)02934-Q
State	Published - 1995.03.15

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@article{ca8fdef980884f1b83bfad1f4a705ceb,

title = "Theoretical analysis of C60 and its Pt-derivatives",

abstract = "The electronic structures of the C60, (H3P)2Pt(η2-C2H4), and (H3P)2Pt(η2-C60) are calculated by using the EHT-MO method with the fragment analysis. We have modified the EHT parameters so as to yield the energy level correlation and optical transition gap for the previous theoretical result of C60. In Pt-derivatives, our FMO results with the modified parameters show that the carbon-carbon double bonds of C60 and ethene react like those of electron-poor arenes and alkenes. Back donation is much stronger in the C60 complex than in the ethylene complex : the amount of charge transfer is about two times larger and the stabilization energy is about 0.24eV larger.",

author = "Lee, \{Kee Hag\} and Lee, \{Han Myoung\} and Lee, \{Wang Ro\}",

year = "1995",

month = mar,

day = "15",

doi = "10.1016/0379-6779(94)02934-Q",

language = "English",

volume = "70",

pages = "1501--1502",

journal = "Synthetic Metals",

issn = "0379-6779",

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TY - JOUR

T1 - Theoretical analysis of C60 and its Pt-derivatives

AU - Lee, Kee Hag

AU - Lee, Han Myoung

AU - Lee, Wang Ro

PY - 1995/3/15

Y1 - 1995/3/15

N2 - The electronic structures of the C60, (H3P)2Pt(η2-C2H4), and (H3P)2Pt(η2-C60) are calculated by using the EHT-MO method with the fragment analysis. We have modified the EHT parameters so as to yield the energy level correlation and optical transition gap for the previous theoretical result of C60. In Pt-derivatives, our FMO results with the modified parameters show that the carbon-carbon double bonds of C60 and ethene react like those of electron-poor arenes and alkenes. Back donation is much stronger in the C60 complex than in the ethylene complex : the amount of charge transfer is about two times larger and the stabilization energy is about 0.24eV larger.

AB - The electronic structures of the C60, (H3P)2Pt(η2-C2H4), and (H3P)2Pt(η2-C60) are calculated by using the EHT-MO method with the fragment analysis. We have modified the EHT parameters so as to yield the energy level correlation and optical transition gap for the previous theoretical result of C60. In Pt-derivatives, our FMO results with the modified parameters show that the carbon-carbon double bonds of C60 and ethene react like those of electron-poor arenes and alkenes. Back donation is much stronger in the C60 complex than in the ethylene complex : the amount of charge transfer is about two times larger and the stabilization energy is about 0.24eV larger.

UR - https://www.scopus.com/pages/publications/0029277880

U2 - 10.1016/0379-6779(94)02934-Q

DO - 10.1016/0379-6779(94)02934-Q

M3 - Journal article

AN - SCOPUS:0029277880

SN - 0379-6779

VL - 70

SP - 1501

EP - 1502

JO - Synthetic Metals

JF - Synthetic Metals

IS - 1-3

ER -

Theoretical analysis of C₆₀ and its Pt-derivatives

Abstract

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