Vibrational Analysis of 1,3,3-Trinitroazetidine Using Matrix Isolation Infrared Spectroscopy and Quantum Chemical Calculations

1997 ◽  
Vol 101 (42) ◽  
pp. 7742-7748 ◽  
Author(s):  
Craig A. Thompson ◽  
Jane K. Rice ◽  
T. P. Russell ◽  
Jorge M. Seminario ◽  
Peter Politzer
Keyword(s):  
Infrared Spectroscopy ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Matrix Isolation ◽  
Vibrational Analysis

scholarly journals A combined quantum-chemical and matrix-isolation study on molecular manganese fluorides

2016 ◽  
Vol 45 (12) ◽  
pp. 5038-5044 ◽  
Author(s):  
Felix Brosi ◽  
Tobias Schlöder ◽  
Alexei Schmidt ◽  
Helmut Beckers ◽  
Sebastian Riedel
Keyword(s):  
Ir Spectroscopy ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Matrix Isolation

Molecular manganese fluorides were studied in solid neon, argon and fluorine using IR spectroscopy and quantum-chemical calculations at DFT and CCSD(T) levels.

scholarly journals Matrix-isolation and computational study of the HKrCCH⋯HCCH complex

RSC Advances ◽  
2015 ◽  
Vol 5 (45) ◽  
pp. 35783-35791 ◽  
Author(s):  
Knut Willmann ◽  
Thomas Vent-Schmidt ◽  
Markku Räsänen ◽  
Sebastian Riedel ◽  
Leonid Khriachtchev
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Computational Study ◽  
Matrix Isolation

The HKrCCH⋯HCCH complex is identified in a Kr matrix with the H–Kr stretching bands at 1316.5 and 1305 cm−1. The assignment is fully supported by extensive quantum chemical calculations.

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