NON-EMPIRICAL MOLECULAR-ORBITAL STUDY ON THE RELATIVE STABILITIES OF ADENINE AND GUANINE TAUTOMERS

被引：59

作者：

MEZEY, PG ^{[1
]}

LADIK, JJ ^{[1
]}

机构：

[1] UNIV ERLANGEN NURNBERG,NATL FDN CANC RES LAB,D-8520 ERLANGEN,FED REP GER

来源：

THEORETICA CHIMICA ACTA | 1979年 / 52卷 / 02期

关键词：

Adenine tautomers; relative stabilities of ∼; Guanine tautomers;

D O I：

10.1007/BF00634788

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The relative stabilities of a series of adenine and guanine tautomers have been calculated using an ab initio Hartree-Fock-Roothaan SCF MO method. The calculated relative stabilities agree in general with the results of earlier semiempirical studies. According to the present study, tautomeric forms with regular Kekulé structure for the six-membered purine ring are the most stable. The amine-imine tautomerization of purine bases is not likely to be responsible for spontaneous mutations in DNA. © 1979 Springer-Verlag.

引用

页码：129 / 145

页数：17

共 52 条

[11] VAPOR SPECTRA AND HEATS OF VAPORIZATION OF SOME PURINE AND PYRIMIDINE BASES [J].

CLARK, LB ;

PESCHEL, GG ;

TINOCO, I .

JOURNAL OF PHYSICAL CHEMISTRY, 1965, 69 (10) :3615-&

[12] CORRELATIONS IN ULTRAVIOLET SPECTRA OF PURINE AND PYRIMIDINE BASES [J].

CLARK, LB ;

TINOCO, I .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1965, 87 (01) :11-&

[13] STUDY OF ELECTRONIC STRUCTURE OF MOLECULES .10. GROUND STATE FOR ADENINE, CYTOSINE, GUANINE AND THYAMINE [J].

CLEMENTI, E ;

ANDRE, JM ;

ANDRE, MC ;

KLINT, D ;

HAHN, D .

ACTA PHYSICA ACADEMIAE SCIENTIARUM HUNGARICAE, 1969, 27 (1-4) :493-&

[14] STUDY OF ELECTRONIC STRUCTURE OF MOLECULES .12. HYDROGEN BRIDGES IN GUANINE-CYTOSINE PAIR AND IN DIMERIC FORM OF FORMIC ACID [J].

CLEMENTI, E ;

MEHL, J ;

VONNIESS.W .

JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) :508-&

[15] ELECTRONIC STRUCTURES OF BASE COMPONENTS OF NUCLEIC ACIDS AND THEIR TAUTOMERS CALCULATED BY CNDO METHOD [J].

FUJITA, H ;

IMAMURA, A ;

NAGATA, C .

BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 1969, 42 (05) :1467-+

[16]

GIESSNERPRETTRE C, 1968, THEORET CHIM ACTA, V9, P242

[17] NOTE ON A NON-EMPIRICAL MOLECULAR-ORBITAL STUDY OF SOME CYTOSINE AND THYMINE TAUTOMERS [J].

GODDARD, JD ;

MEZEY, PG ;

CSIZMADIA, IG .

THEORETICA CHIMICA ACTA, 1975, 39 (01) :1-6

[18]

HEHRE WJ, QCPE236 IND U PROGR

[19]

HOFFMANN TA, 1964, ADV CHEM PHYS, V7, P84

[20]

HUG W, 1974, J AM CHEM SOC, V96, P665, DOI 10.1021/ja00810a005

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