Hybrid-Density Functional Theory, MO Study, and NBO Interpretation of Conformational Behaviors of 2-Halo-1,3-Dioxanes and Their Dithiane and Diselenane Analogs

Author： Masnabadi Nasrin   Nori-Shargh Davood   Azarakhshi Fatemeh   Ganji Hadis Zamani   Eshlaghi Maryam Abbasi   Karamad Salma   Kasaei Gholam Abbas  

Publisher： Taylor & Francis Ltd

ISSN： 1042-6507

Source： Phosphorus, Sulfur, and Silicon and the Related Elements, Vol.187, Iss.3, 2012-03, pp. : 305-320

Disclaimer: Any content in publications that violate the sovereignty, the constitution or regulations of the PRC is not accepted or approved by CNPIEC.

Previous Menu Next

Abstract

Related content

Stereoelectronic Effects on the Conformational Properties of 1,3-Dioxane, 1,3-Dithiane, and 1,3-Diselenane: An Ab Initio Study and NBO Analysis

By Nori-Shargh Davood   Rafatpanah Shamsi  

Phosphorus, Sulfur, and Silicon and the Related Elements, Vol. 183, Iss. 10, 2008-10 ,pp. : 2399-2409

Taylor & Francis Ltd

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

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

Conformational transformations of 1,3-diselenane

By Kuznetsova M.   Kuznetsov V.  

Russian Journal of General Chemistry, Vol. 83, Iss. 5, 2013-05 ,pp. : 1002-1003

MAIK Nauka/Interperiodica

Access to resources Recommend Favorite

Conformational preferences of 1,4,7-trithiacyclononane: a molecular mechanics and density functional theory study

By Jagannadh Bulusu   Reddy Surasani   Thangavelu Ramagounder  

Journal of Molecular Modeling, Vol. 10, Iss. 1, 2004-02 ,pp. : 55-59

Springer Publishing Company

Access to resources Recommend Favorite