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AB-INITIO DETERMINATION OF THE CRITICAL-POINTS OF THE POTENTIAL-ENERGY SURFACE OF THE N-(3)-H AND N-(1,N-3)-H TAUTOMERS OF HISTAMINE MONOCATION
Uppsala University.
Uppsala University.
Uppsala University.
Uppsala University.
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1995 (English)In: THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, ISSN 0166-1280, Vol. 335, 77-87 p.Article in journal (Other scientific) Published
Abstract [en]

Critical points of the potential energy surface (PES) of N-(3)-H and N-(1,N-3)-H tautomers of histamine monocation have been characterized by means of RHF wavefunctions at the 6-31G**//6-31G** level. The PES can be divided into three areas: (1) trans area

Place, publisher, year, edition, pages
ELSEVIER SCIENCE BV , 1995. Vol. 335, 77-87 p.
Keyword [en]
NUCLEAR MAGNETIC-RESONANCE; OPTIMIZATION; DERIVATIVES; CONFORMATION; ALGORITHM; MODEL
Identifiers
URN: urn:nbn:se:uu:diva-76555OAI: oai:DiVA.org:uu-76555DiVA: diva2:104467
Note
Addresses: HERNANDEZLAGUNA A, CSIC, ESTAC EXPTL ZAIDIN, C PROF ALBAREDA 1, E-18008 GRANADA, SPAIN. CSIC, INST ESTRUCTURA MAT, E-28006 MADRID, SPAIN. LAURENTIAN UNIV, DEPT CHIM & BIOCHIM, SUDBURY, ON P3E 2C6, CANADA. CSIC, INST QUIM FIS ROCASOLANO, E-28006Available from: 2008-10-17 Created: 2008-10-17 Last updated: 2011-01-15

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