The Crystal Structure of Carbonic Acid
Ubiquitous carbonic acid, H2CO3, a key molecule in biochemistry, geochemistry, and also extraterrestrial chemistry, is known from a plethora of physicochemical studies. Its crystal structure has now been determined from neutron-diffraction data on a deuterated sample in a specially built hybrid clam...
| Main Authors: | , , , , , |
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| Format: | Other/Unknown Material |
| Language: | unknown |
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American Chemical Society (ACS)
2022
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| Online Access: | http://dx.doi.org/10.26434/chemrxiv-2022-vw55l https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/62963bf197e76a533fc0a2bd/original/the-crystal-structure-of-carbonic-acid.pdf |
| Summary: | Ubiquitous carbonic acid, H2CO3, a key molecule in biochemistry, geochemistry, and also extraterrestrial chemistry, is known from a plethora of physicochemical studies. Its crystal structure has now been determined from neutron-diffraction data on a deuterated sample in a specially built hybrid clamped cell. At 1.85 GPa, D2CO3 crystallizes in the monoclinic space group P21/c with a = 5.392(2), b = 6.661(4), c = 5.690(1) Å, β = 92.66(3)°, Z = 4, with one symmetry-inequivalent anti-anti shaped D2CO3 molecule forming dimers, as previously predicted. Quantum chemistry evidences π bonding within the CO3 molecular core, very strong hydrogen bonding between the molecules, and a massive influence of the crystal field on all bonds; phonon calculations emphasize the locality of the vibrations, being rather insensitive to the extended structure. |
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