Stereoelectronic interaction effects on the conformational properties of 5-methyl-5-aza-1,3-dithiacyclohexane and its analogous containing N, P, O, and Se atoms — A hybrid density functional theory (DFT), ab initio study, and natural bond orbital (NBO) analysis

By Nori-Shargh Davood   Hassanzadeh Neda   Kosari Meisam   Rabieikarahroudi Parvin   Yahyaei Hooriye   Sharifi Sasan  

Canadian Journal of Chemistry, Vol. 88, Iss. 7, 2010-07 ,pp. : 579-587

NRC Research Press

Access to resources Recommend Favorite

Polarized continuum model study of bond dissociation energies of the O–NO₂ bond — A density functional theory study and natural bond order analysis

By Ruizhou Zhang   Zhumu Fu   Xiaohong Li   Xianzhou Zhang  

Canadian Journal of Chemistry, Vol. 90, Iss. 5, 2012-05 ,pp. : 433-440

NRC Research Press

Access to resources Recommend Favorite

Complete basis set, hybrid-density functional theory study, and natural bond orbital interpretations of the conformational behavior of halocarbonyl, thiocarbonyl, and selenocarbonyl isocyanates

By Mousavi Seiedeh Negar   Nori-Shargh Davood   Yahyaei Hooriye   Frahani Kobra Mazrae  

Canadian Journal of Chemistry, Vol. 90, Iss. 4, 2012-04 ,pp. : 333-343

NRC Research Press

Access to resources Recommend Favorite

Analysis of vibrational, structural, and electronic properties of rivastigmine by density functional theory

By Prasad O.   Sinha L.   Misra N.   Narayan V.   Kumar N.   Kumar A.  

Journal of Applied Spectroscopy, Vol. 77, Iss. 4, 2010-09 ,pp. : 468-478

Springer Publishing Company

Access to resources Recommend Favorite

Ethene trimerization at Cr^I/Cr^III — A density functional theory (DFT) study¹

By Budzelaar Peter H.M.  

Canadian Journal of Chemistry, Vol. 87, Iss. 7, 2009-07 ,pp. : 832-837

NRC Research Press

Access to resources Recommend Favorite