scholarly journals Quantum Chemical Calculations Predict the Diphenyl Diuranium Compound [PhUUPh] To Have a Stable1Ag Ground State

2006 ◽  
Vol 45 (37) ◽  
pp. 6210-6213 ◽  
Author(s):  
Giovanni La Macchia ◽  
Marcin Brynda ◽  
Laura Gagliardi
Keyword(s):  
Quantum Chemical Calculations ◽  
Ground State ◽  
Quantum Chemical

scholarly journals Probing the high performance of photoinduced birefringence in V-shaped azo/PMMA guest–host films

RSC Advances ◽  
2020 ◽  
Vol 10 (67) ◽  
pp. 40806-40814
Author(s):  
Lidiana M. Silva ◽  
Daniel L. Silva ◽  
Mariana V. Boas ◽  
Yann Bretonniere ◽  
Chantal Andraud ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Ground State ◽  
Quantum Chemical ◽  
High Performance ◽  
Transient Absorption ◽  
Optical Birefringence ◽  
Photoinduced Birefringence ◽  
Underlying Mechanisms ◽  
Absorption Technique

The underlying mechanisms that rule the high performance of optical birefringence in V-shaped azo/PMMA films were elucidated through the ground-state transient absorption technique and quantum chemical calculations.

scholarly journals Theoretical Simulation of the Zeke Spectra of Naphthalene From Single Vibronic Levels of S1

1999 ◽  
Vol 19 (1-4) ◽  
pp. 105-108 ◽  
Author(s):  
Fabrizia Negri ◽  
Marek Z. Zgierski
Keyword(s):  
Ab Initio ◽  
Quantum Chemical Calculations ◽  
Ground State ◽  
Quantum Chemical ◽  
Electronic States ◽  
Perturbative Expansion ◽  
Molecular Structures ◽  
Theoretical Simulation ◽  
Vibronic States ◽  
Semi Empirical

We present the simulations and analysis of the two-color ZEKE spectra of naphthalene, performed with the help of quantum chemical calculations of molecular parameters followed by the modelling of vibronic intensities. Ab initio and semi-empirical calculations were carried out to obtain molecular structures of neutral and ionic naphthalene, and vibronic perturbations that couple the electronic states. It is shown that the intensities, simulated with a model based on the perturbative expansion of vibronic states, nicely reproduce the observed spectra and contribute to reassign some of the ground state frequencies of naphthalene cation.

scholarly journals Quantum Chemical Calculations Predict the Diphenyl Diuranium Compound [PhUUPh] To Have a Stable1Ag Ground State

2006 ◽  
Vol 118 (37) ◽  
pp. 6356-6359 ◽  
Author(s):  
Giovanni La Macchia ◽  
Marcin Brynda ◽  
Laura Gagliardi
Keyword(s):  
Quantum Chemical Calculations ◽  
Ground State ◽  
Quantum Chemical

A theoretical study on the size-dependence of ground-state proton transfer in phenol–ammonia clusters

2018 ◽  
Vol 20 (5) ◽  
pp. 3265-3276 ◽  
Author(s):  
Toshihiko Shimizu ◽  
Kenro Hashimoto ◽  
Masahiko Hada ◽  
Mitsuhiko Miyazaki ◽  
Masaaki Fujii
Keyword(s):  
Proton Transfer ◽  
Quantum Chemical Calculations ◽  
Ground State ◽  
Quantum Chemical ◽  
Size Dependence ◽  
Spectroscopic Analysis ◽  
Theoretical Study ◽  
Critical Size ◽  
Ir Spectroscopic ◽  
Ammonia Clusters

Quantum chemical calculations indicate that the critical size of GSPT is n = 9, supporting the IR spectroscopic analysis.

scholarly journals The Phosphorescence Spectra of Triphenylene and Truxene: A Combined Experimental and Theoretical Investigation of the Vibronic Structure

1999 ◽  
Vol 19 (1-4) ◽  
pp. 349-351 ◽  
Author(s):  
D. Baunsgaard ◽  
M. El Balsami ◽  
J. Frederiksen ◽  
N. Harrit ◽  
F. Negri ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Theoretical Investigation ◽  
Ground State ◽  
Quantum Chemical ◽  
Vibronic Structure ◽  
Phosphorescence Spectra

The phosphorescence spectra of triphenylene and truxene, recorded in glassy solvents at 77 K, are presented. Their vibronic structure is interpreted on the basis of intensities computed with the help of quantum-chemical calculations. The agreement between observed and simulated intensities is very satisfactory and contributes to improve and complete the assignment of ground state frequencies of the two disk-like molecules.

Discovery of a Difluoroglycine Synthesis Method through Quantum Chemical Calculations

2020 ◽  
Author(s):  
Tsuyoshi Mita ◽  
Yu Harabuchi ◽  
Satoshi Maeda
Keyword(s):  
Quantum Chemical Calculations ◽  
Experimental Verification ◽  
Quantum Chemical ◽  
Synthesis Method ◽  
Target Product ◽  
Systematic Exploration ◽  
Hands On ◽  
Retrosynthetic Analysis ◽  
Synthetic Routes ◽  
Verification Process

The systematic exploration of synthetic pathways to afford a desired product through quantum chemical calculations remains a considerable challenge. In 2013, Maeda et al. introduced ‘quantum chemistry aided retrosynthetic analysis’ (QCaRA), which uses quantum chemical calculations to search systematically for decomposition paths of the target product and propose a synthesis method. However, until now, no new reactions suggested by QCaRA have been reported to lead to experimental discoveries. Using a difluoroglycine derivative as a target, this study investigated the ability of QCaRA to suggest various synthetic paths to the target without relying on previous data or the knowledge and experience of chemists. Furthermore, experimental verification of the seemingly most promising path led to the discovery of a synthesis method for the difluoroglycine derivative. The extent of the hands-on expertise of chemists required during the verification process was also evaluated. These insights are expected to advance the applicability of QCaRA to the discovery of viable experimental synthetic routes.

Discovery of a Difluoroglycine Synthesis Method through Quantum Chemical Calculations

2020 ◽  
Author(s):  
Tsuyoshi Mita ◽  
Yu Harabuchi ◽  
Satoshi Maeda
Keyword(s):  
Quantum Chemical Calculations ◽  
Experimental Verification ◽  
Quantum Chemical ◽  
Synthesis Method ◽  
Target Product ◽  
Systematic Exploration ◽  
Hands On ◽  
Retrosynthetic Analysis ◽  
Synthetic Routes ◽  
Verification Process

The systematic exploration of synthetic pathways to afford a desired product through quantum chemical calculations remains a considerable challenge. In 2013, Maeda et al. introduced ‘quantum chemistry aided retrosynthetic analysis’ (QCaRA), which uses quantum chemical calculations to search systematically for decomposition paths of the target product and propose a synthesis method. However, until now, no new reactions suggested by QCaRA have been reported to lead to experimental discoveries. Using a difluoroglycine derivative as a target, this study investigated the ability of QCaRA to suggest various synthetic paths to the target without relying on previous data or the knowledge and experience of chemists. Furthermore, experimental verification of the seemingly most promising path led to the discovery of a synthesis method for the difluoroglycine derivative. The extent of the hands-on expertise of chemists required during the verification process was also evaluated. These insights are expected to advance the applicability of QCaRA to the discovery of viable experimental synthetic routes.

Sign in / Sign up

Export Citation Format

Share Document