The influence of a sugar-phosphate backbone on the cisplatin-bridged BpB? models of DNA purine bases. Quantum chemical calculations of Pt(ii) bonding characteristics

Quantum chemical calculations have been performed to study the nature of interaction of complexes formed by MgX2(X = H, F) molecules with acetylene, ethylene, and benzene.

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Towards Quantitative Evaluation of Charge Transfer in Insulating Material: Examination based on Quantum Chemical Calculations

IEEJ Transactions on Fundamentals and Materials ◽

10.1541/ieejfms.135.618 ◽

2015 ◽

Vol 135 (10) ◽

pp. 618-623

Author(s):

Masahiro Sato ◽

Akiko Kumada ◽

Kunihiko Hidaka

Keyword(s):

Charge Transfer ◽

Quantum Chemical Calculations ◽

Quantitative Evaluation ◽

Quantum Chemical ◽

Insulating Material

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Discovery of a Difluoroglycine Synthesis Method through Quantum Chemical Calculations

10.26434/chemrxiv.11550057.v1 ◽

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.

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Discovery of a Difluoroglycine Synthesis Method through Quantum Chemical Calculations

10.26434/chemrxiv.11550057 ◽

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.

Download Full-text