Please use this identifier to cite or link to this item:
https://hdl.handle.net/10321/1036
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Shalini, S. | en_US |
dc.contributor.author | Murthy, M. Srinivasa | en_US |
dc.contributor.author | Venugopala, Katharigatta Narayanaswamy | en_US |
dc.contributor.author | Girija, C. R. | en_US |
dc.contributor.author | Venkatesha, T. V. | en_US |
dc.contributor.author | Jotani, M. M. | en_US |
dc.date.accessioned | 2014-05-27T13:04:45Z | - |
dc.date.available | 2014-05-27T13:04:45Z | - |
dc.date.issued | 2013 | - |
dc.identifier.citation | Shalini, S., Girija, C.R., Venkatesha, T.V., Jotani, M.M., Murthy M.S.; and Venugopala, K.N. 2013. 'The Weak Intermolecular Interactions in 2,6-Bis(4-Isopropylbenzylidene) Cyclohexanone: Insights from Crystallographic Studies and Semi-Empirical Quantum Chemical Calculations' Indian Journal of Advances in Chemical Science, 1(2): 88-93. | en_US |
dc.identifier.issn | 2320-0898 | - |
dc.identifier.uri | http://hdl.handle.net/10321/1036 | - |
dc.description.abstract | In the molecular structure of 2,6-bis(4-isopropylbenzylidene) cyclohexanone, (I), the central cyclohexane ring adopts half-chair conformation quantified by ring puckering analysis and asymmetry parameters. The olefinic double bonds in the title compound have E-conformation. The conformational discrepancy between the experimental structure and theoretical one computed by AM1 semi-empirical method describes the role of short intramolecular C-H…O contacts and a weak C-H ……interaction in the solid state of a molecule. The parametric molecular electrostatic potential (PMEP) calculated by semi-empirical method also shows the involvement of oxygen atom in the short intramolecular C-H… O contacts in crystal packing. The intramolecular charge transfer resulting from HOMO-LUMO transition reflects the chemical activity of a molecule. | en_US |
dc.format.extent | 6 p | en_US |
dc.language.iso | en | en_US |
dc.publisher | KROS | en_US |
dc.relation.ispartof | Indian journal of advances in chemical science (Online) | en_US |
dc.subject | Cyclohexanone | en_US |
dc.subject | Semi-empirical method | en_US |
dc.subject | Parametric molecular electrostatic potential | en_US |
dc.subject | Charge transfer interaction | en_US |
dc.title | The weak intermolecular interactions in 2,6-Bis(4-Isopropylbenzylidene) Cyclohexanone : insights from crystallographic studies and semi-empirical quantum chemical calculations | en_US |
dc.type | Article | en_US |
dc.publisher.uri | http://www.ijacskros.com/ | en_US |
dc.dut-rims.pubnum | DUT-002495 | en_US |
item.grantfulltext | open | - |
item.cerifentitytype | Publications | - |
item.fulltext | With Fulltext | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.languageiso639-1 | en | - |
item.openairetype | Article | - |
Appears in Collections: | Research Publications (Applied Sciences) |
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venugopala_et_al_2013.pdf | 599.15 kB | Adobe PDF | View/Open |
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