Properties of Hydrogen-Bonded Complexes Obtained from the B3LYP Functional with 6-31G(d,p) and 6-31+G(d,p) Basis Sets: Comparison with MP2/6-31+G(d,p) Results and Experimental Data

1995 ◽  
Vol 99 (27) ◽  
pp. 10705-10707 ◽  
Author(s):  
Janet E. Del Bene ◽  
Willis B. Person ◽  
Krystyna Szczepaniak
Keyword(s):  
Experimental Data ◽  
Basis Sets ◽  
B3lyp Functional ◽  
Bonded Complexes ◽  
Hydrogen Bonded

MCD spectroscopy and TD-DFT calculations of a naphthalene-ring-bridged coplanar binuclear phthalocyanine dimer

2013 ◽  
Vol 17 (06n07) ◽  
pp. 489-500 ◽  
Author(s):  
John Mack ◽  
Xu Liang ◽  
Tatiana V. Dubinina ◽  
Larisa G. Tomilova ◽  
Tebello Nyokong ◽  
...  
Keyword(s):  
Experimental Data ◽  
Optical Properties ◽  
Electronic Structure ◽  
Dft Calculations ◽  
Singlet Oxygen ◽  
Magnetic Circular Dichroism ◽  
Basis Sets ◽  
Naphthalene Ring ◽  
B3lyp Functional ◽  
Td Dft

Magnetic circular dichroism (MCD) spectroscopy and TD-DFT calculations are used to analyze the electronic structure and optical properties of an alkyl-substituted naphthalene-ring-bridged coplanar binuclear phthalocyanine dimer. An analysis of the MCD spectrum of the naphthalene-ring-bridged dimer relative to those of benzene-bridged compounds reported previously, demonstrates that there is a significantly weaker interaction between the two phthalocyanine rings. TD-DFT results obtained using the B3LYP functional with 6–31G basis sets were found to be problematic. Closer agreement with the experimental data is obtained when the CAM-B3LYP functional is used instead. The naphthalene-ring-bridged compound is found to be unsuitable for use as a photosensitizer for the formation of singlet oxygen, because the ΦT values are negligible.

Xα local spin density calculations of the 1:1 hydrogen-bonded complexes formed by water, ammonia, and hydrogen fluoride

1990 ◽  
Vol 68 (7) ◽  
pp. 1233-1237 ◽  
Author(s):  
E. C. Vauthier ◽  
V. Barone ◽  
C. Minichino ◽  
S. Fliszàr
Keyword(s):  
Spin Density ◽  
Basis Sets ◽  
Local Spin Density Approximation ◽  
Hartree Fock ◽  
Dissociation Energies ◽  
Local Spin ◽  
Extended Basis ◽  
Selection Of ◽  
Bonded Complexes ◽  
Hydrogen Bonded

The dissociation energies of the 1:1 hydrogen-bonded complexes formed by NH3, H2O, and HF were computed in the LCGTO-Xα local spin density approximation using extended basis sets. Attention was given to the appropriate selection of α. The order of stability of the various complexes reflects well their acid–base properties, in general agreement with experimental data and refined post Hartree–Fock computations. Keywords: hydrogen bonds, Xα method, local spin density method.

New basis sets for the evaluation of interaction-induced electric properties in hydrogen-bonded complexes

2012 ◽  
Vol 34 (4) ◽  
pp. 275-283 ◽  
Author(s):  
Angelika Baranowska-Łączkowska ◽  
Berta Fernández ◽  
Robert Zaleśny
Keyword(s):  
Electric Properties ◽  
Basis Sets ◽  
Bonded Complexes ◽  
Hydrogen Bonded

scholarly journals Soft experimental constraints for soft interactions: a spectroscopic benchmark data set for weak and strong hydrogen bonds

2019 ◽  
Vol 21 (35) ◽  
pp. 18799-18810 ◽  
Author(s):  
Sönke Oswald ◽  
Martin A. Suhm
Keyword(s):  
Experimental Data ◽  
Hydrogen Bonds ◽  
Quantum Chemistry ◽  
Harmonic Approximation ◽  
Data Set ◽  
Benchmark Data ◽  
Small Set ◽  
Soft Interactions ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Experimental data for hydrogen-bonded complexes between a small set of test molecules are converted into a benchmark set for quantum chemistry predictions in the convenient harmonic approximation.

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