Electronic structure, reactivity, and Hirshfeld surface analysis of carvone:

作者: Rumyana Yankova , Krasimira Dobreva , Milen Dimov , Albena Stoyanova

DOI: 10.25384/SAGE.C.4581164.V1

关键词:

摘要: The density functional theory (at the B3LYP level using 6-311++G(2d,2p) basis set) was used for investigation of geometry and electronic properties carvone. properties...

参考文章(36)
Wei Wang, Yang Ling, Li-Jing Yang, Qing-Ling Liu, Yang-Hui Luo, Bai-Wang Sun, Crystals of 4-(2-benzimidazole)-1,2,4-triazole and its hydrate: preparations, crystal structure and Hirshfeld surfaces analysis Research on Chemical Intermediates. ,vol. 42, pp. 3157- 3168 ,(2016) , 10.1007/S11164-015-2203-2
C DECARVALHO, M DAFONSECA, Carvone: Why and how should one bother to produce this terpene Food Chemistry. ,vol. 95, pp. 413- 422 ,(2006) , 10.1016/J.FOODCHEM.2005.01.003
Bienvenu GLINMA, Fernand GBAGUIDI, Urbain KASSEHIN, Salom eacute, D.S. KPOVIESSI, Alban HOUNGBEME, Horrhus HOUNGUE, Georges ACCROMBESSI, Jacques POUPAERT, Synthesis and trypanocidal activity of salicylhydrazones and p-tosylhydrazones of S-(+)-carvone and arylketones on African trypanosomiasis - journal of applied pharmaceutical science. ,vol. 5, pp. 001- 007 ,(2015) , 10.7324/JAPS.2015.50601
Martin Kaupp, The role of radial nodes of atomic orbitals for chemical bonding and the periodic table. Journal of Computational Chemistry. ,vol. 28, pp. 320- 325 ,(2007) , 10.1002/JCC.20522
Christophe Morell, André Grand, Alejandro Toro-Labbé, New Dual Descriptor for Chemical Reactivity Journal of Physical Chemistry A. ,vol. 109, pp. 205- 212 ,(2005) , 10.1021/JP046577A
P Politzer, P R Laurence, K Jayasuriya, Molecular electrostatic potentials: an effective tool for the elucidation of biochemical phenomena. Environmental Health Perspectives. ,vol. 61, pp. 191- 202 ,(1985) , 10.1289/EHP.8561191
Robert G. Parr, Weitao Yang, Density functional approach to the frontier-electron theory of chemical reactivity Journal of the American Chemical Society. ,vol. 106, pp. 4049- 4050 ,(1984) , 10.1021/JA00326A036
J. Sañé, J. Ruis, T. Calvet, M. A. Cuevas-Diarte, Chiral Molecular Alloys: Patterson-Search Structure Determination of l-Carvone and dl-Carvone from X-ray Powder Diffraction Data at 218 K Acta Crystallographica Section B-structural Science. ,vol. 53, pp. 702- 707 ,(1997) , 10.1107/S0108768197002905
Mark A. Spackman, Dylan Jayatilaka, Hirshfeld surface analysis CrystEngComm. ,vol. 11, pp. 19- 32 ,(2009) , 10.1039/B818330A
Jason Lambert, R. N. Compton, T. Daniel Crawford, The optical activity of carvone: a theoretical and experimental investigation. Journal of Chemical Physics. ,vol. 136, pp. 114512- 114512 ,(2012) , 10.1063/1.3693270