Theoretical Studies on Electronic Structures of Cascade Polyol-attached p-Dihydroxyborylphenylalanine Derivatives

Chem. J. Chinese Universities

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Theoretical Studies on Electronic Structures of Cascade Polyol-attached p-Dihydroxyborylphenylalanine Derivatives

CHEN Bao-Guo^1,2; ZHANG Ming-Yu^1*; ZHAO Yuan-Yuan¹; ZHANG Jian¹; SUN Chia-Chung¹

1. State Key Laboratory of Theoretical and Computational Chemistry, Institute
of Theoretical Chemistry, Jilin University, Changchun 130023, China;
2. College of Chemistry, Inner Mongolia University for Nationalities, Tongliao
028043, China

Received:2005-06-15 Revised:1900-01-01 Online:2006-07-10 Published:2006-07-10
Contact: ZHANG Ming-Yu

Abstract

Abstract: Theoretical studies on the electronic structures of cascade polyolattached p-dihydroxyborylphe nylalanine(BPA) and its derivatives BPA(OH), BPA(OH)₂, BPA(OH)₄ were carried out by using the density functional theory(DFT) method. The calculations show that the HOMO and LUMO of BPA are located at the
benzene ring. The analyses of the frontier orbitals reveal that C, N and O atoms,
which are located at the coalescent location between polyols and BPA matrix,
are main active sites of BPA derivatives. Compared with BPA, it seems, that the
HOMO feature is one of main factors affecting biological properties for the polyol-attached BPA derivatives used in boron neutron capture therapy(BNCT) tests.

Key words: BPA, Polyhydroxy derivative, Boron neutron capture therapy, Electronic structure,
DFT method

CLC Number:

O641

TrendMD:

CHEN Bao-Guo^1,2; ZHANG Ming-Yu^1*; ZHAO Yuan-Yuan¹; ZHANG Jian¹; SUN Chia-Chung¹. Theoretical Studies on Electronic Structures of Cascade Polyol-attached p-Dihydroxyborylphenylalanine Derivatives[J]. Chem. J. Chinese Universities, doi: .

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Theoretical Studies on Electronic Structures of Cascade Polyol-attached p-Dihydroxyborylphenylalanine Derivatives

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