O—H and C—H bond dissociations in non-phenyl and phenyl groups: A DFT study with dispersion and long-range corrections.

• Main Authors: Lusia Silfia Pulo Boli,, .-, Febdian Rusydi*, .-, Vera Khoirunisa,, .-, Ira Puspitasari,, .-, Heni Rachmawati, .-, Hermawan Kresno Dipojono., .-
• Format: Article PeerReviewed
• Language: English; English; English; English; English
• Published: Springer New York 2021
• Subjects: Q Science (General); QC Physics; QC1 Physics (General)
• Online Access: https://repository.unair.ac.id/116689/1/C03.%20Karya%20Ilmiah_O%E2%80%94H%20and%C2%A0C%E2%80%94H%20bond_.pdf; https://repository.unair.ac.id/116689/2/C03.%20Review%20dan%20Validasi.pdf; https://repository.unair.ac.id/116689/3/C03.%20Similarity.pdf; https://repository.unair.ac.id/116689/4/C03.%20Submission.pdf; https://repository.unair.ac.id/116689/8/C03.%20Submission%20Update.pdf; https://repository.unair.ac.id/116689/; https://link.springer.com/article/10.1007/s00214-021-02781-6
• Institution: Universitas Airlangga

Hydrogen atom transfer is one important reaction in biological system, in industry, and in atmosphere. The reaction is preluded by hydrogen bond dissociation. To gain a comprehensive understanding on the reaction, it is necessary to investigate how the current computational methods model hydrogen bo...