The effect of substituents on the vibronic structure of the electronic spectra of α,ω-dithienylpolyenes: A computational study

2001 ◽  
Vol 115 (3) ◽  
pp. 1298-1311 ◽  
Author(s):  
Fabrizia Negri ◽  
Marek Z. Zgierski
Keyword(s):  
Electronic Spectra ◽  
Computational Study ◽  
Vibronic Structure ◽  
Effect Of Substituents

Intrinsic electronic spectra of cryogenically prepared protoporphyrin IX ions in vacuo – deprotonation-induced Stark shifts

2020 ◽  
Vol 22 (36) ◽  
pp. 20295-20302
Author(s):  
Wyatt Zagorec-Marks ◽  
James E. T. Smith ◽  
Madison M. Foreman ◽  
Sandeep Sharma ◽  
J. Mathias Weber
Keyword(s):  
Electronic Spectra ◽  
Protoporphyrin Ix ◽  
Cryogenic Temperatures ◽  
Absorption Bands ◽  
Vibronic Structure

We present electronic spectra containing the Qx and Qy absorption bands of singly and doubly deprotonated protoporphyrin IX, prepared as mass selected ions in vacuo at cryogenic temperatures, revealing vibronic structure of both bands.

scholarly journals A computational study to determine whether substituents make E13nitrogen (E13 = B, Al, Ga, In, and Tl) triple bonds synthetically accessible

RSC Advances ◽  
2019 ◽  
Vol 9 (22) ◽  
pp. 12195-12208 ◽  
Author(s):  
Shi-Lin Zhang ◽  
Ming-Chung Yang ◽  
Ming-Der Su
Keyword(s):  
Computational Study ◽  
Effect Of Substituents ◽  
Triple Bonds ◽  
The Stability

This study theoretically determines the effect of substituents on the stability of the triple-bonded L–E13N–L (E13 = B, Al, Ga, In, and Tl) compound using the M06-2X/Def2-TZVP, B3PW91/Def2-TZVP, and B3LYP/LANL2DZ+dp levels of theory.

Pyrrole studies. IV. The electronic spectra of alkyl- and ethoxycarbonyldipyrromethenes

1965 ◽  
Vol 18 (3) ◽  
pp. 363 ◽  
Author(s):  
RW Guy ◽  
RA Jones
Keyword(s):  
Electronic Spectra ◽  
Electronic Effect ◽  
Steric Effects ◽  
Steric Interaction ◽  
Effect Of Substituents ◽  
Electronic And Steric Effects

The NH stretching frequency and the electronic spectra of 8 alkyl- and 12 ethoxycarbonyl-dipyrromethenes have been measured and the results correlated with the electronic and steric effects of the substituents. It is postulated that there is steric interaction between the two ethoxycarbonyl groups of 3,3'-diethoxycarbonyl. 4,5,4',5'-tetramethyldipyrromethene. The electronic effect of substituents in the 4,4'-positions of 3,5,3',5'-tetramethyldipyrromethenes is discussed.

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