Rotational Barriers of Substituted BIPHEP Ligands: A Comparative Experimental and Theoretical Study

2016 ◽  
Vol 2016 (30) ◽  
pp. 5123-5126 ◽  
Author(s):  
Golo Storch ◽  
Frank Maier ◽  
Pablo Wessig ◽  
Oliver Trapp
Keyword(s):  
Theoretical Study ◽  
Rotational Barriers

scholarly journals Rotational Barrier and Conjugation: Theoretical Study of Resonance Stabilization of Various Substituents for the Donors NH2 and OCH3 in Substituted 1,3-Butadienes

2019 ◽  
Vol 19 (4) ◽  
pp. 1055
Author(s):  
Ali Hussain Yateem
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Amino Nitrogen ◽  
Conjugated Systems ◽  
Rotational Barriers ◽  
Out Of Plane ◽  
Resonance Stabilization ◽  
The Difference ◽  
Internal Rotational Barriers ◽  
Single Bonds

The barrier to internal rotation around the central C2–C3 single bond of a series of (1E)-monosubstituted 1,3-butadienes and (1E,3E)-1-Y-4-X-disubstituted butadienes, with Y=NH2 or OCH3 and X=NO2, CHO, COOH, CN, CF3, Cl or F, were studied at the density functional w B97X-D/6-31G∗∗ level. The effect of substituents on π-conjugation in disubstituted 1,3-butadienes was studied by correlating the calculated internal rotational barriers with the difference in structural, atomic and molecular properties between the transition state TS and the s-trans conformers. The calculated differences in lengths of C–C, C–NH2 and C–OCH3 single bonds, N-H-N, and C-O-CH3 angles, NH2 out-of-plane angle, natural charges on amino nitrogen and methoxy oxygen, and the maximum electrostatic potential on amino hydrogens, were found to correlate strongly with the rotational barriers. The conjugative interaction was strongly stabilized in the case of strong π-electron acceptors such as NO2 or CHO and is slightly or negligibly affected with Cl and F groups. The resonance stabilization with the remaining acceptors decreases in the order COOH > CN > CF3. Acceptors X maintain their relative order of stabilization for the two donors, and NH2 is more stabilizing. Dominant resonance structures are suggested for highly and negligibly conjugated systems.

High level theoretical study of the structure and rotational barriers of trans-stilbene

2003 ◽  
Vol 118 (17) ◽  
pp. 7823-7836 ◽  
Author(s):  
S. P. Kwasniewski ◽  
L. Claes ◽  
J.-P. François ◽  
M. S. Deleuze
Keyword(s):  
Theoretical Study ◽  
Rotational Barriers ◽  
Trans Stilbene ◽  
High Level

Theoretical study of the internal rotational barriers of fluorine, chlorine, bromine, and iodine-substituted ethanes

2019 ◽  
Vol 1166 ◽  
pp. 112589
Author(s):  
Sílvio Quintino de Aguiar Filho ◽  
Adão Marcos Ferreira Costa ◽  
Igor Hernandes Santos Ribeiro ◽  
Rogério Custodio ◽  
Douglas Henrique Pereira
Keyword(s):  
Theoretical Study ◽  
Rotational Barriers ◽  
Internal Rotational Barriers

scholarly journals Theoretical study of internal rotational barriers of electrons donating and electrons withdrawing groups in aromatic compounds

Heliyon ◽  
2020 ◽  
Vol 6 (9) ◽  
pp. e04957
Author(s):  
Daniel Rodrigues Lima ◽  
Sílvio Quintino de Aguiar Filho ◽  
Laura Beatriz Camargo do Oh ◽  
Anna Karla dos Santos Pereira ◽  
Douglas Henrique Pereira
Keyword(s):  
Aromatic Compounds ◽  
Theoretical Study ◽  
Rotational Barriers ◽  
Internal Rotational Barriers

Substituent and solvent effects on the rotational barriers in selenoamides: A theoretical study

2006 ◽  
Vol 759 (1-3) ◽  
pp. 41-49 ◽  
Author(s):  
Damanjit Kaur ◽  
Punita Sharma ◽  
Prasad V. Bharatam ◽  
Neeru Dogra
Keyword(s):  
Solvent Effects ◽  
Theoretical Study ◽  
Rotational Barriers
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