Modified all‐valence <scp>INDO</scp>/<i>spd</i> method for ground and excited state properties of isolated molecules and molecular complexes

Lipiński, Józef

doi:10.1002/qua.560340504

Cited by 89 publications

(18 citation statements)

References 100 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Other parameters of BTPP (electronic transitions, polarization, dipole moments, etc.) have been evaluated using the GRINDOL method [19] being a modified version of an INDO-like approach, including the configuration interaction (CI), with 500 singly excited configurations included. The method enables calculation of parameters of ground and excited state of isolated molecules, molecular complexes and transition metal compounds within a unifled parametrization scheme, in a reasonable agreement with relevant experimental results.…”

Section: The Solvatochromic Effectmentioning

confidence: 99%

Solvatochromic Effect in a Benzimidazole-Based Betaine: Determination of the Dipole Moments and Second-Order Hyperpolarizability

et al. 1995

View full text Add to dashboard Cite

Results of measurements of the solvent-dependent shift of the low-energy absorption band solvatochromic effect in a benzimidazole-based betaine are reported in the paper. Measurements of absorption spectra in several solvents of different polarities were performed. The solvatochromic shift of the low-lying absorption band was found to exceed 3000 cm -1 ; the results obtained were then employed to calculate the ground-and excited-state dipole moment of the molecule. The spectroscopic measurements were supplemented by measurements of the ground-state dipole moment. A remarkable change in the charge distribution was found to occur upon the electronic excitation: both the experimental results and the calculations indicate that the ground-state dipole moment is close to 13 D, whereas in the excited state it amounts to ca. 3 D. The second-order hyperpolarizability of the molecule was calculated from the measurements; its off-resonance value amounts to ca. 20 x 10 -40 m4 /V (4.8 x 10 -30 esu), depending on the solvent used.

show abstract

Section: The Solvatochromic Effectmentioning

confidence: 99%

Solvatochromic Effect in a Benzimidazole-Based Betaine: Determination of the Dipole Moments and Second-Order Hyperpolarizability

et al. 1995

View full text Add to dashboard Cite

show abstract

“…The isoenergy curves are presented up to 5 kcal mol-' above the global energy minimum. The charges on various atoms and the electronic spectra of the peptide have been calculated by the modified INDO method Grindol [20] for the 310 and M conformers by taking into account the 20 singly excited configurations.…”

Section: Methodsmentioning

confidence: 99%

Conformational structure of the amphipathic peptide insecticide L‐KALA

Nandel

Ahluwalia

Kaur

1995

Int J of Quantum Chemistry

View full text Add to dashboard Cite

mThe conformation structure of the tetrapeptide Ac-Lys-Ala-Leu-Ala-OMe, the repeat unit of a 30 residue peptide YAA(KALA)6LAA, and also its analog containing an unusual amino acid, (Aib): Ac-Lys-Aib-Leu-Aib-OMe, has been investigated by the PCILO method. The global/low-energy minima for all the residues lies at 4 = -30" and I ++ = 120". In this conformation, the potential hydrogen-bonding sites are free, i.e., capable of intermolecular hydrogen bonding. As the angles lie closer to the collagen helical region and potential hydrogen-bonding sites are free, this structure is named the collagen-type helix. In aqueous solution, this structure is stabilized by solvation of the peptide bond. The local-energy minimum in all maps corm ond to the right-handed one lateral hydrophobic side and the other hydrophilic side. The pore thus formed is cation-selective and accounts for the leakage of contents from vesicles. On the basis of the length of the helix and placement of the side chains of lysine and leucine, a model has been proposed for the aggregation and fusion of the vesicles. The amphipathic basic residues interact with the head groups of the acidic liposomes by extending toward the polar face of the helix to insert their charged moieties by overcoming the electrostatic repulsive forces between the opposing vesicles. 0 1995 John Wiley & Sons, Inc.helical region. The helix thus formed generates a pore of 3 R along the helix axis, with

show abstract

“…The numerical calculations were performed on an IBM PC computer using the program GRINDOL [2] extended to include the soc just described.…”

Section: Technical Detailsmentioning

confidence: 99%

“…Singlet and triplet determinental wave functions are constructed from molecular orbitals generated by the GRINDOL method [2]. On the nonrelativistic level, the construction of configuration interaction matrix elements and the solution of the secular equations are done separately for the singlet and triplet cases.…”

Section: Technical Detailsmentioning

confidence: 99%

“…The source of success, especially for moIecular systems composed of heavy atoms, lies in the choice of empirical parameters, which automatically includes some relativistic effects. The semiempirical all-valence method, GRINDOL (Ghost and Rydberg INDO [2]), based on the INDO approximation using a Linderberg-Seamans relation for resonance integrals gives reasonable results for spectral properties [2]. However, the interpretation of some experimental data from molecular photochemistry requires that the nonrelativistic Hamiltonian be extended to include spin-orbit coupling effects expIicitly.…”

Section: Introductionmentioning

confidence: 97%

See 1 more Smart Citation

The modified all‐valence INDO method with the inclusion of spin–orbit coupling

Roszak¹,

Lipiński²

1992

Int J of Quantum Chemistry

View full text Add to dashboard Cite

The all-valence INDO method has been modified for the inclusion of spin-orbit coupling effects. In the method presented, the Hamiltonian includes spin-orbit coupling and the basis set constitutes the singlet and triplet determinental wave functions constructed from molecular orbitals resulting from nonrelativistic calculations. Eigenvectors obtained are later used for the evaluation of transition probabilities among different states. The results presented include lifetimes of different states of organic molecules and transition energies for halogen molecules and they are in a good agreement with experimental results.

show abstract

Modified all‐valence INDO/spd method for ground and excited state properties of isolated molecules and molecular complexes

Cited by 89 publications

References 100 publications

Solvatochromic Effect in a Benzimidazole-Based Betaine: Determination of the Dipole Moments and Second-Order Hyperpolarizability

Solvatochromic Effect in a Benzimidazole-Based Betaine: Determination of the Dipole Moments and Second-Order Hyperpolarizability

Conformational structure of the amphipathic peptide insecticide L‐KALA

The modified all‐valence INDO method with the inclusion of spin–orbit coupling

Contact Info

Product

Resources

About