2011
DOI: 10.1007/s11224-011-9807-y
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Novel guanidinium zwitterion and derived ionic liquids: physicochemical properties and DFT theoretical studies

Abstract: A new zwitterion containing 1,1,3,3-tetramethylguanidine was synthesized using a simple method, and the physicochemical properties as well as the crystal structure of the compound were also studied. Two new acidic ionic liquids (ILs) were synthesized using the zwitterion as the precursor and the physicochemical properties including density, viscosity, thermal property, and acidic scale of the ILs were investigated. A density functional theory investigation of the geometrical structures and electronic propertie… Show more

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Cited by 11 publications
(10 citation statements)
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“…With the use of the adjustable parameters for eq , α can be calculated. The thermal expansion coefficients for [IBAC3S]­HSO 4 and [IBAC4S]­HSO 4 are compared with that of other liquids, such as an acidic ionic liquid with the same anion, [TMGBSA]­HSO 4 , decane, methanol, and water . As seen from Figure , [IBAC3S]­HSO 4 and [IBAC4S]­HSO 4 have similar values of thermal expansion coefficients, but the tendency of α related to the temperature is slightly different.…”
Section: Results and Discussionmentioning
confidence: 99%
“…With the use of the adjustable parameters for eq , α can be calculated. The thermal expansion coefficients for [IBAC3S]­HSO 4 and [IBAC4S]­HSO 4 are compared with that of other liquids, such as an acidic ionic liquid with the same anion, [TMGBSA]­HSO 4 , decane, methanol, and water . As seen from Figure , [IBAC3S]­HSO 4 and [IBAC4S]­HSO 4 have similar values of thermal expansion coefficients, but the tendency of α related to the temperature is slightly different.…”
Section: Results and Discussionmentioning
confidence: 99%
“…В расчетах применяли трехпараметрический обменный функционал Беке (Becke) [11] в сочетании с корреляционным функционалом Ли (Lee) (B3LYP) [12]. Данный функционал выбрали потому, как показано в [13,14], что он дает наилучшую точность при сравнении с экспериментальными данными для структур с межмолекулярными взаимодействиями. Геометрии рассматриваемых структур рассчитывали с использованием уровня теории DFT/B3LYP/6-31G (3d,p) [15][16][17].…”
unclassified
“…2, а, b) (здесь и далее верхние индексы у атомов обозначают их номера на соответствующих рисунках). Длина связи (L) атома S с кислородом молекул воды равна 0,247 нм для S (1) ×××O (14) ; 0,227 и 0,279 нм для S (2) ×××O (8) и S (2) ×××O (5) соответственно, что намного длиннее связи S-O (0,149 нм). Порядки связей (Bo (англ.…”
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