UV absorption spectra and reactivity of 4-oxo and 4-thioxo derivatives of 1,3-thiazane

1972 ◽  
Vol 5 (3) ◽  
pp. 376-378 ◽  
Author(s):  
N. M. Turkevich ◽  
E. V. Vladzimirskaya ◽  
L. M. Vengrinovich
Keyword(s):  
Absorption Spectra ◽  
Uv Absorption ◽  
Uv Absorption Spectra ◽  
Derivatives Of

Electronic Spectra and Conformations of Some Heterocyclic Derivatives of 5H-Dibenzo(a,d)cycloheptene

1974 ◽  
Vol 29 (9) ◽  
pp. 1371-1376 ◽  
Author(s):  
T. Tóth ◽  
L. Klasinc
Keyword(s):  
Absorption Spectra ◽  
Electronic Spectra ◽  
Spectral Characteristics ◽  
Uv Absorption ◽  
Electronic Transitions ◽  
Uv Absorption Spectra ◽  
Heterocyclic Derivatives ◽  
Derivatives Of ◽  
Lcao Mo

The electronic transitions in 5H-dibenzo (a,d)-cycloheptene (1), 5H-dibenz(b,f)azepine (2), dibenz( b,f)oxepine (3), 5-dibenzo(a,d)cyclohepten-5-one (4), dibenzo(b,f)thiepine (5) and dibenzo (b,f) selenepine (6) have been calculated by the SCF LCAO MO CI method for model conformations and compared with experimental uv absorption spectra. The spectral characteristics and conformations of the title compounds and their relationship to cis-stilbene and o-substituted cis-stilbenes are discussed.

Molecular Structure and UV Absorption Spectra of OH and NH2 Derivatives of Dodecamethylcyclohexasilane: A Combined Experimental and Computational Study

2009 ◽  
Vol 64 (11-12) ◽  
pp. 1598-1606 ◽  
Author(s):  
Harald Stueger ◽  
Gottfried Fuerpass ◽  
Judith Baumgartner ◽  
Thomas Mitterfellner ◽  
Michaela Flock
Keyword(s):  
Absorption Spectra ◽  
Computational Study ◽  
Geometry Optimization ◽  
Chair Conformation ◽  
Uv Absorption ◽  
Equatorial Position ◽  
Full Geometry Optimization ◽  
Uv Absorption Spectra ◽  
X Ray Crystallography ◽  
Derivatives Of

The monofunctionalized cyclohexasilanes XSi6Me11 [X = -OH (2); -NH2 (3)] are easily accessible from XSi6Me11 and H2O/Et3N or NH3, respectively. The crystal structure of 2 as determined by single crystal X-ray crystallography exhibits the cyclohexasilane ring in chair conformation with the OH group in an unusual equatorial position due to intermolecular hydrogen bonding. Full geometry optimization (B3LYP/6-31+G∗) of the gas-phase structures of 2 and 3 affords six minima on the potential energy surface for chair, twist and boat conformers with the heterosubstituents either in axial or equatorial positions all being very close in energy. According to time-dependent DFT B3LYP/TZVP calculations contributions of several conformers to the observed solution UV absorption spectra of dodecamethylcyclohexasilane (1), 2 and 3 need to be considered in order to achieve satisfactory agreement of calculated and experimental data

Simulation of UV Absorption Spectra and Relaxation Dynamics of Uracil and Uracil-Water Clusters

2020 ◽  
Author(s):  
Branislav Milovanović ◽  
Jurica Novak ◽  
Mihajlo Etinski ◽  
Wolfgang Domcke ◽  
Nadja Doslic
Keyword(s):  
Aqueous Solution ◽  
Gas Phase ◽  
Absorption Spectra ◽  
Absorption Spectroscopy ◽  
Water Clusters ◽  
Uv Absorption ◽  
Relaxation Dynamics ◽  
Nonradiative Relaxation ◽  
Uv Absorption Spectra ◽  
Uv Absorption Spectroscopy

Despite many studies, the mechanisms of nonradiative relaxation of uracil in the gas phase and in aqueous solution are still not fully resolved. Here we combine theoretical UV absorption spectroscopy...

scholarly journals UV-Absorption Spectra of Complexes Between Some Disulfides and Iodine. I.

1969 ◽  
Vol 23 ◽  
pp. 2127-2135 ◽  
Author(s):  
Bengt Nelander ◽  
G. Hagen ◽  
Seija Vesala ◽  
Tarja Aalto ◽  
Per-Erik Werner ◽  
...  
Keyword(s):  
Absorption Spectra ◽  
Uv Absorption ◽  
Uv Absorption Spectra

UV and IR Spectral Characteristics of Chloramben in Selected Environments

Weed Science ◽  
1976 ◽  
Vol 24 (1) ◽  
pp. 107-114 ◽  
Author(s):  
V. E. Berkheiser ◽  
J. L. Ahlrichs
Keyword(s):  
Ir Spectra ◽  
Water Content ◽  
Absorption Spectra ◽  
Spectral Characteristics ◽  
Uv Absorption ◽  
Hydration Water ◽  
Carboxyl Group ◽  
Amino Group ◽  
Acid Base ◽  
Uv Absorption Spectra

Ultraviolet (UV) absorption spectra were recorded of chloramben (3-amino-2,5-dichlorobenzoic acid) and selected relatives in solutions of different pH's. From these spectra, the Broensted acid-base properties of chloramben were deduced. Interpretations of solution spectra were applied to UV absorption spectra of chloramben adsorbed onto Ca-montmorillonite at low water content. Infrared (IR) transmittance spectra were recorded of chloramben and selected derivatives in KBr pellets and band assignments were made. Interpretations of these spectra were also applied to IR spectra of chloramben adsorbed onto Ca-montmorillonite at low water content. Both UV and IR measurements indicated that protonation of the amino group occurs and that the carboxyl group of chloramben is strongly hydrogen-bonded to the hydration water of the interlayer cations.

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