1-Isothiocyanatosilatrane derived from trisisopropanolamine: Synthesis, characterization, reactivity and theoretical studies

Gurjaspreet Singh, Amandeep Saroa, Mridula Garg, Raj Pal Sharma, A. I. Gubanov, A. I. Smolentsev

Research output: Contribution to journalArticlepeer-review

24 Citations (Scopus)


1-Isothiocyanato-3,7,10-trimethyl-5-aza-2,8,9-trioxa-1-silabicyclo[]undecane 3, containing transannular N → Si bond, has been synthesized by transesterification reaction of trisisopropanolamine and triethoxyisothiocyanato silane. To study the reactivity of exocyclic NCS group, 3 was treated with methyliodide, triethylsilane and aniline. All synthetic compounds have been characterized by spectroscopic methods and elemental analysis and by an X-ray crystal structure determination in the case of 3. Single crystal X-ray studies have shown that the asymmetric unit contains two crystallographically independent molecules. It has depicted the distorted trigonal bipyramidal coordination at the silicon atom with N → Siav. bond distance of 2.0385 å. The structural investigations were complemented by quantum chemical studies of the structure.

Original languageEnglish
Pages (from-to)21-25
Number of pages5
JournalJournal of Organometallic Chemistry
Publication statusPublished - 15 Nov 2012


  • 1-Isothiocyanatosilatrane
  • Pentacoordinate silicon compound
  • Triethoxyisothiocyanato silane
  • Trisisopropanolamine


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