Molecular orbital calculations on the preferred conformation of nucleosides

TY - JOUR

T1 - Molecular orbital calculations on the preferred conformation of nucleosides

AU - Jordan, Frank

AU - Pullman, Bernard

PY - 1968/1

Y1 - 1968/1

N2 - The extended Hückel theory has been applied to the study of the conformation of the nucleosides of the purine and pyrimidine bases of the nucleic acids. Although the evaluation of the total energy as a function of the rotation angle presents in all cases two minima, the calculations predict a preferred anti conformation for uridine, cytidine and adenosine and a preferred syn conformation for guanosine. These predictions appear to be in agreement with the available experimental data.

AB - The extended Hückel theory has been applied to the study of the conformation of the nucleosides of the purine and pyrimidine bases of the nucleic acids. Although the evaluation of the total energy as a function of the rotation angle presents in all cases two minima, the calculations predict a preferred anti conformation for uridine, cytidine and adenosine and a preferred syn conformation for guanosine. These predictions appear to be in agreement with the available experimental data.

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U2 - 10.1007/BF00526603

DO - 10.1007/BF00526603

M3 - Article

SN - 0040-5744

VL - 9

SP - 242

EP - 252

JO - Theoretica Chimica Acta

JF - Theoretica Chimica Acta

IS - 3

ER -