The Role of Hyperconjugation on the Structure and C–H Stretching Frequencies of 3,3′-Ethane-1,2-diyl- bis-1,3,5-triazabicyclo[3.2.1]octane (ETABOC): An X-Ray Structure and Vibrational Study

The Role of Hyperconjugation on the Structure and C–H Stretching Frequencies of 3,3′-Ethane-1,2-diyl- bis-1,3,5-triazabicyclo[3.2.1]octane (ETABOC): An X-Ray Structure and Vibrational Study

Structural and vibrational studies have been carried out for the most stable conformer of 3,3′-ethane-1,2-diyl-bis-1,3,5-triazabicyclo[3.2.1]octane (ETABOC) at the DFT/B3LYP/6-31G(dp) level using the Gaussian 03 software. In light of the computed vibrational parameters, the observed IR Bol...

Full description

Bibliographic Details
Main Authors: Augusto Rivera, Juan Manuel Uribe, Jaime Ríos-Motta, Michael Bolte
Format: Article
Language:English
Published: MDPI AG 2018-06-01
Series:Crystals
Subjects:
3,3′-ethane-1,2-diyl-bis-1,3,5-triazabicyclo[3.2.1]octane
crystal structure
hyperconjugative interaction
aminal structure
NBO analysis
Bolhmann bands
Online Access:http://www.mdpi.com/2073-4352/8/6/251

Internet

http://www.mdpi.com/2073-4352/8/6/251

Similar Items