Dataset Information

Density Functional Method Study on the Cooperativity of Intermolecular H-bonding and π-π⁺ Stacking Interactions in Thymine-[C_nmim]Br (n = 2, 4, 6, 8, 10) Microhydrates.

ABSTRACT: The exploration of the ionic liquids' mechanism of action on nucleobase's structure and properties is still limited. In this work, the binding model of the 1-alkyl-3-methylimidazolium bromide ([C_nmim]Br, n = 2, 4, 6, 8, 10) ionic liquids to the thymine (T) was studied in a water environment (PCM) and a microhydrated surroundings (PCM + wH₂O). Geometries of the mono-, di-, tri-, and tetra-ionic thymine (T-wH₂O-y[C_nmim]⁺-xBr^-, w = 5~1 and x + y = 0~4) complexes were optimized at the M06-2X/6-311++G(2d, p) level. The IR and UV-Vis spectra, QTAIM, and NBO analysis for the most stable T-4H₂O-Br^--1, T-3H₂

SUBMITTER: Wang Y

PROVIDER: S-EPMC9572290 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Dataset Information

Density Functional Method Study on the Cooperativity of Intermolecular H-bonding and π-π⁺ Stacking Interactions in Thymine-[C_nmim]Br (n = 2, 4, 6, 8, 10) Microhydrates.

OmicsDI is part of the ELIXIR infrastructure

Tweets

Dataset Information

Density Functional Method Study on the Cooperativity of Intermolecular H-bonding and π-π+ Stacking Interactions in Thymine-[Cnmim]Br (n = 2, 4, 6, 8, 10) Microhydrates.

OmicsDI is part of the ELIXIR infrastructure

Tweets

Density Functional Method Study on the Cooperativity of Intermolecular H-bonding and π-π⁺ Stacking Interactions in Thymine-[C_nmim]Br (n = 2, 4, 6, 8, 10) Microhydrates.