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- aggregation classification "A1".
- aggregation creator B49311.
- aggregation creator B49312.
- aggregation creator person.
- aggregation creator person.
- aggregation date "2000".
- aggregation hasFormat 167474.bibtex.
- aggregation hasFormat 167474.csv.
- aggregation hasFormat 167474.dc.
- aggregation hasFormat 167474.didl.
- aggregation hasFormat 167474.doc.
- aggregation hasFormat 167474.json.
- aggregation hasFormat 167474.mets.
- aggregation hasFormat 167474.mods.
- aggregation hasFormat 167474.rdf.
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- aggregation hasFormat 167474.txt.
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- aggregation hasFormat 167474.yaml.
- aggregation isPartOf urn:issn:1089-5639.
- aggregation language "eng".
- aggregation subject "Science General".
- aggregation title "Conformational analysis of [12]aneN(4) (1,4,7,10-tetraazacyclododecane) and [14]aneN(4) (1,4,8,11-tetraazacyclotetradecane) using molecular mechanics and ab initio methods.".
- aggregation abstract "The macrocyclic polyamines [12]aneN(4) and [14]aneN(4) have been investigated using molecular mechanics (MM3) and ab initio quantum chemical methods. Molecular mechanics conformational searching was performed using two schemes, and the lowest energy minima were submitted to HF/6-31G** ab initio calculations. Differences between molecular mechanics and ab initio results are discussed, with emphasis on intramolecular interactions, most notably intramolecular hydrogen bonding and electrostatic interactions. MM3 gives structures that agree well with the ab initio structures but is unable to reproduce subtle effects governing the ab initio energetic order of rotamers. Basis set dependence and influence of electron correlation is also investigated for [12]aneN(4).".
- aggregation authorList BK125158.
- aggregation endPage "11809".
- aggregation issue "50".
- aggregation startPage "11801".
- aggregation volume "104".
- aggregation isDescribedBy 167474.
- aggregation similarTo jp0028709.
- aggregation similarTo LU-167474.