A Theoretical Study of the Protonation of Purine | Zendy

Neiman Z. | Zendy

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A Theoretical Study of the Protonation of Purine

Author(s) -

Neiman Z.

Publication year - 1972

Publication title -

israel journal of chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.908

H-Index - 54

eISSN - 1869-5868

pISSN - 0021-2148

DOI - 10.1002/ijch.197200082

Subject(s) - cndo/2 , chemistry , protonation , purine , mulliken population analysis , computational chemistry , proton , proton affinity , purine metabolism , population , binding energy , charge (physics) , stereochemistry , molecule , atomic physics , organic chemistry , density functional theory , enzyme , quantum mechanics , ion , physics , demography , sociology

Energy profiles and molecular binding number (MBN) were calculated for purine and its mono‐protonated forms by the CNDO/2 algorithm. Total energy indicates that the 3,7‐species is the most stable among the protonated isomers, being insignificantly more stable than the 1,7‐analogue. Electronic energy suggests that proton may preferentially be attached to position 3. Charge densities are presented by both Mulliken's population method and CNDO/2.

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