Ab initio potential-energy functions for excited state intramolecular proton transfer: a comparative study of o-hydroxybenzaldehyde, salicylic acid and 7-hydroxy-1-indanone

1999 ◽  
Vol 1 (13) ◽  
pp. 3065-3072 ◽  
Author(s):  
Andrzej L. Sobolewski ◽  
Wolfgang Domcke
Keyword(s):  
Salicylic Acid ◽  
Excited State ◽  
Potential Energy ◽  
Proton Transfer ◽  
Comparative Study ◽  
Ab Initio ◽  
Intramolecular Proton Transfer ◽  
Energy Functions ◽  
Potential Energy Functions

Ground and Excited State Intramolecular Proton Transfer in Salicylic Acid:  an Ab Initio Electronic Structure Investigation

1999 ◽  
Vol 103 (31) ◽  
pp. 6257-6262 ◽  
Author(s):  
Shruti Maheshwari ◽  
Arindam Chowdhury ◽  
Narayanasami Sathyamurthy ◽  
Hirdyesh Mishra ◽  
H. B. Tripathi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Salicylic Acid ◽  
Excited State ◽  
Proton Transfer ◽  
Ab Initio ◽  
Intramolecular Proton Transfer ◽  
Structure Investigation ◽  
Ab Initio Electronic Structure

scholarly journals A test of ab initio-generated, radial intermolecular potential energy functions for five axially-symmetric, hydrogen-bonded complexes B⋯HF, where B = N2, CO, PH3, HCN and NH3

2021 ◽  
Vol 23 (12) ◽  
pp. 7271-7279
Author(s):  
Anthony C. Legon
Keyword(s):  
Hydrogen Bond ◽  
Potential Energy ◽  
Ab Initio ◽  
Intermolecular Potential ◽  
Axially Symmetric ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Acceptor Atom ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Radial P.E. functions of hydrogen-bonded complexes B⋯HF (B = N2, CO, PH3, HCN and NH3) have been calculated ab initio at the CCSD(T)(F12C)/cc-pVTZ-F12 level as a function of the hydrogen-bond length r(Z⋯H), where Z is the H-bond acceptor atom of B.

Excited State Intramolecular Proton Transfer in Methyl and Methoxy Substituted Salicylic Acid

2009 ◽  
Vol 27 (10) ◽  
pp. 1897-1902 ◽  
Author(s):  
Kumar Sahoo Suban ◽  
Kanta Bera Rati ◽  
Kishore Kanungo Bikram ◽  
Baral Minati
Keyword(s):  
Salicylic Acid ◽  
Excited State ◽  
Proton Transfer ◽  
Intramolecular Proton Transfer
Sign in / Sign up

Export Citation Format

Share Document