MO analysis on regiochemistry of C60[Pt(PH3)2]2

Kee Hag Lee; Han Myoung Lee; Wang Ro Lee; Sung Soo Park

doi:10.1016/s0379-6779(97)81169-1

MO analysis on regiochemistry of C₆₀[Pt(PH₃)₂]₂

Kee Hag Lee^*
, Han Myoung Lee
, Wang Ro Lee
, Sung Soo Park

^*Corresponding author for this work

Office of Educational Innovation

Wonkwang University

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

1 Scopus citations

Abstract

We have modified the ASED-MO parameters for C atom so as to yield the energy level correlation, optical transition gap, and proper structure for the previous results of C₆₀. In order to study eight regioisomeric bisadducts of C₆₀[Pt(PH₃)₂]₂, we calculate the structure and electronic properties for monoadduct and each regioisomer of bisadducts and compare the relative stability with the ASED-MO method. Here equatorial and trans-3 regioisomers are more stable than the others. Our calculated results and point group suggest that the observation of only three isomers of [(Et₃P)₂Pt]₂C₆₀ by the ³¹P NMR would be explained by the three kinds of group isomers (e, trans-3; C_s), (trans-4, D_2h), and (trans-2, trans-1; C₂).

Original language	English
Pages (from-to)	2383-2384
Number of pages	2
Journal	Synthetic Metals
Volume	86
Issue number	1-3
DOIs	https://doi.org/10.1016/s0379-6779(97)81169-1
State	Published - 1997.02.28

Keywords

Fullerenes and derivatives
Semi-empirical models and model calculations

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10.1016/s0379-6779(97)81169-1

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title = "MO analysis on regiochemistry of C60[Pt(PH3)2]2",

abstract = "We have modified the ASED-MO parameters for C atom so as to yield the energy level correlation, optical transition gap, and proper structure for the previous results of C60. In order to study eight regioisomeric bisadducts of C60[Pt(PH3)2]2, we calculate the structure and electronic properties for monoadduct and each regioisomer of bisadducts and compare the relative stability with the ASED-MO method. Here equatorial and trans-3 regioisomers are more stable than the others. Our calculated results and point group suggest that the observation of only three isomers of [(Et3P)2Pt]2C60 by the 31P NMR would be explained by the three kinds of group isomers (e, trans-3; Cs), (trans-4, D2h), and (trans-2, trans-1; C2).",

keywords = "Fullerenes and derivatives, Semi-empirical models and model calculations",

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

year = "1997",

month = feb,

day = "28",

doi = "10.1016/s0379-6779(97)81169-1",

language = "English",

volume = "86",

pages = "2383--2384",

journal = "Synthetic Metals",

issn = "0379-6779",

number = "1-3",

}

TY - JOUR

T1 - MO analysis on regiochemistry of C60[Pt(PH3)2]2

AU - Lee, Kee Hag

AU - Lee, Han Myoung

AU - Lee, Wang Ro

AU - Park, Sung Soo

PY - 1997/2/28

Y1 - 1997/2/28

N2 - We have modified the ASED-MO parameters for C atom so as to yield the energy level correlation, optical transition gap, and proper structure for the previous results of C60. In order to study eight regioisomeric bisadducts of C60[Pt(PH3)2]2, we calculate the structure and electronic properties for monoadduct and each regioisomer of bisadducts and compare the relative stability with the ASED-MO method. Here equatorial and trans-3 regioisomers are more stable than the others. Our calculated results and point group suggest that the observation of only three isomers of [(Et3P)2Pt]2C60 by the 31P NMR would be explained by the three kinds of group isomers (e, trans-3; Cs), (trans-4, D2h), and (trans-2, trans-1; C2).

AB - We have modified the ASED-MO parameters for C atom so as to yield the energy level correlation, optical transition gap, and proper structure for the previous results of C60. In order to study eight regioisomeric bisadducts of C60[Pt(PH3)2]2, we calculate the structure and electronic properties for monoadduct and each regioisomer of bisadducts and compare the relative stability with the ASED-MO method. Here equatorial and trans-3 regioisomers are more stable than the others. Our calculated results and point group suggest that the observation of only three isomers of [(Et3P)2Pt]2C60 by the 31P NMR would be explained by the three kinds of group isomers (e, trans-3; Cs), (trans-4, D2h), and (trans-2, trans-1; C2).

KW - Fullerenes and derivatives

KW - Semi-empirical models and model calculations

UR - https://www.scopus.com/pages/publications/0040691720

U2 - 10.1016/s0379-6779(97)81169-1

DO - 10.1016/s0379-6779(97)81169-1

M3 - Journal article

AN - SCOPUS:0040691720

SN - 0379-6779

VL - 86

SP - 2383

EP - 2384

JO - Synthetic Metals

JF - Synthetic Metals

IS - 1-3

ER -

MO analysis on regiochemistry of C₆₀[Pt(PH₃)₂]₂

Abstract

Keywords

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