scholarly journals Complexes of Formaldehyde and α-Dicarbonyls with Hydroxylamine: FTIR Matrix Isolation and Theoretical Study

Molecules ◽  
2021 ◽  
Vol 26 (4) ◽  
pp. 1144
Author(s):  
Barbara Golec ◽  
Magdalena Sałdyka ◽  
Zofia Mielke
Keyword(s):  
Ab Initio ◽  
Ftir Spectroscopy ◽  
Theoretical Study ◽  
Matrix Isolation ◽  
Ab Initio Methods ◽  
Spectra Analysis ◽  
Planar Complex ◽  
Solid Nitrogen ◽  
Solid Argon ◽  
Bonded Complexes

The interactions of formaldehyde (FA), glyoxal (Gly) and methylglyoxal (MGly) with hydroxylamine (HA) isolated in solid argon and nitrogen were studied using FTIR spectroscopy and ab initio methods. The spectra analysis indicates the formation of two types of hydrogen-bonded complexes between carbonyl and hydroxylamine in the studied matrices. The cyclic planar complexes are stabilized by O–H⋯O(C), and C–H⋯N interactions and the nonplanar complexes are stabilized by O–H⋯O(C) bond. Formaldehyde was found to form with hydroxylamine, the cyclic planar complex and methylglyoxal, the nonplanar one in both argon and nitrogen matrices. In turn, glyoxal forms with hydroxylamine the most stable nonplanar complex in solid argon, whereas in solid nitrogen, both types of the complex are formed.

Hydrogen bonded complexes of acetylene and boric acid: A matrix isolation infrared and ab initio study

2011 ◽  
Vol 991 (1-3) ◽  
pp. 35-41 ◽  
Author(s):  
K. Sundararajan ◽  
N. Ramanathan ◽  
Bishnu Prasad Kar ◽  
K.S. Viswanathan
Keyword(s):  
Boric Acid ◽  
Ab Initio ◽  
Matrix Isolation ◽  
Ab Initio Study ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Bent Cyclopenta-2,4-dienylideneketene: Spectroscopic and ab initio Study of Reactive Intermediate

1998 ◽  
Vol 63 (8) ◽  
pp. 1094-1106 ◽  
Author(s):  
Juliusz G. Radziszewski ◽  
Piotr Kaszynski ◽  
Anders Friderichsen ◽  
Jens Abildgaard
Keyword(s):  
Absorption Spectrum ◽  
Ab Initio ◽  
Phthalic Anhydride ◽  
Infrared Absorption ◽  
Triple Bond ◽  
Theoretical Study ◽  
Infrared Absorption Spectrum ◽  
Matrix Isolation ◽  
Reactive Intermediate ◽  
Ab Initio Study

Results of an experimental and theoretical study of cyclopenta-2,4-dienylideneketene (3), a highly unstable reactive intermediate, are reported. The ketene was prepared, under matrix isolation conditions at 4.2 or 10 K, by laser photocarbonylation of 1,2-didehydrobenzene (1) photogenerated earlier from phthalic anhydride (2). FTIR polarization measurements performed on partially photooriented samples of 3 immobilized in solid neon or argon provide infrared transition moment directions for most of the observed vibrations. Experimental results confirm that the ketene is bent, as predicted by ab initio calculations. Utilizing two isotopically modified 3, 3b and 3c, on the basis of the infrared absorption spectrum alone, we have analyzed and assigned its vibrations in a way, which leaves no doubt about the bent ketene structure. This work was motivated by a long standing confusion surrounding the assignments of the vibrations in 1,2-didehydrobenzene (1), especially of its "triple" bond stretch.

Matrix Isolation and ab Initio Studies of 1:1 Hydrogen-Bonded Complexes HCN−H2O and HNC−H2O Produced by Photolysis of Formaldoxime

1999 ◽  
Vol 103 (16) ◽  
pp. 2945-2951 ◽  
Author(s):  
Antti Heikkilä ◽  
Mika Pettersson ◽  
Jan Lundell ◽  
Leonid Khriachtchev ◽  
Markku Räsänen
Keyword(s):  
Ab Initio ◽  
Matrix Isolation ◽  
Bonded Complexes ◽  
Hydrogen Bonded

AB-INITIO THEORETICAL APPROACHES TO THE STRUCTURAL, ELECTRONIC AND VIBRATIONAL PROPERTIES OF SMALL CLUSTERS AND FULLERENES: THE STATE OF THE ART

1993 ◽  
Vol 04 (02) ◽  
pp. 227-237
Author(s):  
WANDA ANDREONI
Keyword(s):  
Ab Initio ◽  
Vibrational Spectra ◽  
Theoretical Study ◽  
State Of The Art ◽  
Electronic States ◽  
Vibrational Properties ◽  
Ab Initio Methods ◽  
Excited Electronic States ◽  
Theoretical Approaches ◽  
Small Clusters

A brief report is presented of recent advances in the theoretical study of clusters and fullerenes with ab-initio methods. Selected calculations of structural properties, excited electronic states and vibrational spectra will be discussed. The purpose is to compare different methods and clarify their specific powers and weaknesses.

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