Volume : 6, Issue : 2, February - 2017

SYNTHESIS AND COMPUTATIONAL STUDIES OF PYRIDYLMETHYL-(1H)-TETRAZOLES

Suma. S, B. Prasanna

Abstract :

<p>&nbsp;<span style="font-size:12.0pt;line-height:115%;&#10;font-family:&quot;Times New Roman&quot;,serif;mso-fareast-font-family:TimesNewRoman;&#10;mso-ansi-language:EN-US;mso-fareast-language:EN-US;mso-bidi-language:AR-SA">A convenient procedure for the synthesis of 4-pyridylmethyl-<i>1H</i>-tetrazole has been developed from 4-methylpyridine by ominating with NBS, cyanation than followed by treated with sodium azide </span><span style="font-size:12.0pt;&#10;line-height:115%;font-family:&quot;Times New Roman&quot;,serif;mso-fareast-font-family:&#10;&quot;Times New Roman&quot;;mso-fareast-theme-font:minor-fareast;mso-ansi-language:EN-US;&#10;mso-fareast-language:EN-US;mso-bidi-language:AR-SA">in the presence of </span><span style="font-size:12.0pt;line-height:115%;font-family:&quot;Times New Roman&quot;,serif;&#10;mso-fareast-font-family:TimesNewRoman;mso-ansi-language:EN-US;mso-fareast-language:&#10;EN-US;mso-bidi-language:AR-SA">[Bmim]BF₄ ionic liquid.</span><span style="font-size:12.0pt;line-height:115%;font-family:&quot;Times New Roman&quot;,serif;&#10;mso-fareast-font-family:&quot;Times New Roman&quot;;mso-fareast-theme-font:minor-fareast;&#10;mso-ansi-language:EN-US;mso-fareast-language:EN-US;mso-bidi-language:AR-SA"> In this we have studied structure, thermal, electro static potential, bond lengths and bond angles of 4-Pyridylmethyltetrazole. And also we have studied frontier orbital HOMO-LUMO surfaces, Molecular electrostatic potential surfaces. A computational study was conducted by Argus Lab 4.0.1 to obtain the most active conformation and to analyze its excited-state properties</span></p>