Phys. Chem. Chem. Phys.
 2024
DOI: 10.1039/d4cp01331j
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Nuclear quantum and H/D isotope effects on aromaticity: path integral molecular dynamics study

Hikaru Tanaka,
Kazuaki Kuwahata,
Masanori Tachikawa
et al.

Abstract: A path integral molecular dynamics simulation was employed to investigate the aromaticity of benzene. The results indicated that nuclear quantum fluctuations influence bond distances, reducing aromaticity due to changes in specific vibrational modes.

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