Isomerization of cyanopropyne in solid argon

Abstract

Cyanopropyne, CH3–CC–CN, is a simple molecule whose photochemistry we have explored. UV photolysis of this molecule in an Ar matrix was performed and quantum chemical calculations used to better understand photoproduct production.

Low Energy Isomers and Infrared Spectra Simulations of C4H3N, C4H4N, and C4H5N and Related Ions

“…Analogous structures to 3n4, 3n5, and 3n7 were also reported by Custer. 47,53 From our search, the propargyl cyanide was not obtained.…”

“…Previously described structures of C 4 H 3 N in the anionic ( a ), cationic ( c ), and neutral ( n ) electronic configuration with relative energies in kcal mol –1 . Above the neutral isomers found, we place the GM geometries calculated by Custer et al …”

“…44,53,54 The IR analysis combined with mass spectra can be used as good indicators of the presence of specific isomers in the experimental data. 55 As shown, several works were already dedicated to pyrrole (C 4 H 5 N) and its low-energy isomers 56−59 and its derivatives C 4 H 4 N, 31,54 C 4 H 3 N, 25,47,53 and C 4 H 2 N. 24 Despite the available computational studies on these species, a systematic search for a global minimum (GM) and low-lying energy isomers of C 4 H n N (n = 3−5) and related charged species was not performed. In this way, we conducted a global minimum optimization based on a genetic algorithm on neutral, anionic, and cationic charge states.…”

“…Therefore, the simulations of infrared (IR) spectra are imperative for band assignment of molecules detected in isolated matrices or ion traps for their unique identification. − The vibrational spectra of C 4 H 3 N and C 4 H 5 N systems at neutral states were investigated under different experimental conditions. − Also, infrared spectra simulations of the low-lying energy structures of similar systems were performed. ,, The IR analysis combined with mass spectra can be used as good indicators of the presence of specific isomers in the experimental data …”

“…As shown, several works were already dedicated to pyrrole (C 4 H 5 N) and its low-energy isomers − and its derivatives C 4 H 4 N, , C 4 H 3 N, ,, and C 4 H 2 N . Despite the available computational studies on these species, a systematic search for a global minimum (GM) and low-lying energy isomers of C 4 H n N ( n = 3–5) and related charged species was not performed.…”