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• W2096548087 abstract "Electronic structures and spectra of “non-alternant” heterocyclic 2-chloropurine and its analogs have been computed with different MO techniques, namely, HMO, ω-SCF-HMO (ω = 1.4 and 0.5), and PPP semiempirical SCF-ASMO-CI. Triplet-state energies have been calculated by the last method. In general, it is found that at least semiquantitatively consistent results on the ground-state properties of the molecules are obtained from the different MO methods. As expected, excited states of the molecules are not satisfactorily treated by the HMO and σ techniques. However, an excellent agreement between the observed and calculated π-π* transition energies has been obtained with the PPP method. In view of the semiquantitative consistency of the ground-state properties, the use of simple methods such as HMO and ω(=0.5)-SCF techniques is justifiable for limited application to molecular biology.Results on the molecular geometry, dipole moments, ionization potentials, xanthine oxidase reactivity and spectra have been discussed with regard to the halogen substitutions in the purine base. The significance of these results with reference to the biological uses of substituted purines is briefly described.Les structures eectroniques et les spectres de la 2-chloropurine heterocyclique, non-alternante et de ses analogues ont ete calcules par des methodes MO differentes: HMO, ω-SCF-HMO (ω=1.4 et 0.5), et PPP-SCF-ASMO-CI. Les energies des etats triplets ont ete calcule es au moyen de la derniere methode. On trouve en general, au moins du point de vue “semi-quantitatif”, des resultats consistants pour les proprietes de 1'etat fondamental, en comparant les methodes differentes. Les etats excites des molecules ne sont pas traites en comparant les methodes differentes. Les etats excites des molecules ne sont pas traites d'une maniere satisfaisante par les methodes HMO et ω-SCF, ce qui etait prevu. Cependant la methode PPP donne un accord excellent entre les energies de transition π-π* observeeset calculees. II nous semble que la consistance “semi-quantitative” des proprietes de 1' etat fondamental justifie 1'application limitee en biologie moleculaire des methodes simples comme HMO et ω(=0.5)-SCF.Les resultats sur la geometrie moleculaire, les moments dipolaires, les potentiels d'ionization, la reactivite de la xanthine oxidase et les spectres ont ete discutes en tenant comtedes substitutions halogenoides dans la base purique. L'importance de ces resultats-ci pour I'emploi biologique des purines substitutees a ete discutee brievement.Elektronstrukturen und Spektra nicht-alternierendes, heterozyklisches 2-chloropurins und analoger Molekule wurden mit verschiedenen MO-Methoden: HMO, ω-SCF-HMO (ω =1.4 und 0.5), und PPP-SCF-ASMO-CI, berechnet. Die Energien der Triplettzustaade wurden mit der letzten Methode berechnet. Im allgemeinen findet man fur die Eigenschaften des Grundzustands, dass die Resultate der verschiedenen Methoden wenigstens in “semi-quantitativer” Weise ubereinstimmend sind. Wiie erwarter werden die angeregten Zustande der Molekule nicht in befriedigender Weise mit den HMO- and ω-Methoden behandelt. Eine vortreffliche Ubereinstimmung zwischen den beobachteten und berechneten π-π*- Ubergangsenergien wurde aber in der PPP-Methode erhalten. Im Hinblick auf die “semiquantitative” Ubereinstimmung der Eigenschaften des Grundzustands scheint es rechtgefertigt einfache Methoden wei HMO und ω(= 0.5)-SCF fur begrenzte Anwendungen in Molekularbiologie zu benutzen.Die Resultate fur die molekulare Geometrie, die Dipolmomente, die Ionisierungsspannungen, die Xanthine-Oxidas-Reaktivitat und die Spektra wurden im Hinblick auf Halogensubstitutionen in der Purinbasen diskutiert. Die Bedeutung dieser Resultate fur die biologische Anwendung substituierter Purine wird kurzlich beschrieben." @default.
• W2096548087 created "2016-06-24" @default.
• W2096548087 creator A5011754020 @default.
• W2096548087 date "1968-03-01" @default.
• W2096548087 modified "2023-09-27" @default.
• W2096548087 title "Electronic structures and spectra of halogenated purines and pyrimidines II.?-Electronic structure of 2-chloropurine and its related derivatives" @default.
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• W2096548087 doi "https://doi.org/10.1002/qua.560020208" @default.
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