Hydrogen bond studies. XCVI. X–N maps and <i>ab initio</i> MO–LCAO–SCF calculations of the difference electron density in noncentrosymmetric lithium formate monohydrate, LiHCOO.H<sub>2</sub>O

Thomas, John O.; Tellgren, R.; Almlöf, Jan

doi:10.1107/s056774087500653x

Cited by 41 publications

(19 citation statements)

References 10 publications

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“…l(a) and 2(a) can be compared with Fig. 3(a) and (d) given by Thomas et al (1975) and reproduced here as Figs. l(b) and 2(b).…”

Section: Comparison Of X-n Charge Distributionmentioning

confidence: 94%

Lithium formate monohydrate: a comparison of the X–N difference density and structural parameters derived from different experiments

Harkema¹,

Keute²

1977

Acta Crystallogr Sect B

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Results of one neutron and four different X-ray diffraction experiments on lithium formate monohydrate (LiCOOH.H20) have been compared. Good qualitative agreement has been found in comparing X -N difference densities of two independent X-ray determinations. Comparison of X-ray positional parameters of the heavier atoms shows no significant difference between the various determinations. All X-ray results are significantly different from the neutron results. A significant difference in thermal parameters is found in all (except one) parameter sets although the differences between different X-ray sets are smaller than those between the neutron set and the X-ray sets.

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“…l(a) and 2(a) can be compared with Fig. 3(a) and (d) given by Thomas et al (1975) and reproduced here as Figs. l(b) and 2(b).…”

Section: Comparison Of X-n Charge Distributionmentioning

confidence: 94%

Lithium formate monohydrate: a comparison of the X–N difference density and structural parameters derived from different experiments

Harkema¹,

Keute²

1977

Acta Crystallogr Sect B

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“…(b) Fuess, Burger & Bats (1981). (c) Thomas, Tellgren & Almlof (1975). (d) Fuess, Bats, Dannohl, Meyer & Schweig (1982).…”

Section: Electron Density Distributionunclassified

Correlation of electron density and spin-exchange interaction in dimeric copper(II) formates, acetates and silanecarboxylates

Yamanaka¹,

Uekusa²,

Ohba³

et al. 1991

Acta Crystallogr B Struct Sci

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The structures of six dimeric copper(II) formates and acetates with picoline as an axial ligand, (I)-(VI), have been determined at room temperature and electron density distributions in lithium acetate dihydrate, (VII), and copper(II) formate diurea dihydrate, (VIII), have been studied at 120K. (VI) show no important geometrical differences in the Cu2(COO)4 cage between the copper acetates and formates. The observed deformation-density distributions in the CH3COO-(VII) and HCOO-(VIII) ions are in accord with theoretical expectations. Mulliken population analysis of eight carboxylate ions using STO-6G basis sets indicates that the electron population of the carboxylate group of the bridging ligand correlates with the -2J values of the binuclear copper(II) carboxylates. The key point that determines the strength of the spin-exchange interaction is the 2px orbital population of the carboxylate C atom (x is parallel to the C--R bond axis in the RCOO-ion). The electron population on a carboxylate O atom is shown to exhibit a roughly linear correlation with the pKa value of the parent carboxylic acid. The conundrum of why formate and fluoroacetate are exceptions to the correlation of -2J with pKa value has been solved in this paper.

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“…The crystal structure of LiHCOO H 20 is known from several X-ray studies as well as a neutron dif fraction study [1][2][3][4][5][6][7], and its electrical properties have been reported in great detail [8,9].In view of the abundance of inform ation on LiHCOO H 20 , it is surprising that so little is known about the properties of the anhydrous salt. A crystal structure for LiHCOO has recently been reported by Kansikas and Hermansson [10].…”

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confidence: 99%

The Polymorphism of Alkali Metal Formates, Part 3 A Raman Spectroscopic, X-Ray and Thermoanalytical Study of the Polymorphism of Lithium Formate

Müller

Heyns

Range

et al. 1992

Zeitschrift Für Naturforschung B

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Lithium formate crystallizes from aqueous solu tions as the m onohydrate LiHCOO • H 20 , in con trast to the formates of sodium and potassium which do not form hydrates at room temperature. The crystal structure of LiHCOO H 20 is known from several X-ray studies as well as a neutron dif fraction study [1][2][3][4][5][6][7], and its electrical properties have been reported in great detail [8,9].In view of the abundance of inform ation on LiHCOO H 20 , it is surprising that so little is known about the properties of the anhydrous salt. A crystal structure for LiHCOO has recently been reported by Kansikas and Hermansson [10]. The crystals which were used for the structure determ i nation have been prepared from the melt. We will show below that the reported crystal structure of LiHCOO is that of a quenchable high-temperature modification (L iH C O O -I). A second modifica Range.V erlag der Z eitschrift für N atu rfo rsch u n g , D -W -7400 T übingen 0 9 3 2 -0 7 7 6 /9 2 /0 2 0 0 -0 2

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Hydrogen bond studies. XCVI. X–N maps and ab initio MO–LCAO–SCF calculations of the difference electron density in noncentrosymmetric lithium formate monohydrate, LiHCOO.H₂O

Cited by 41 publications

References 10 publications

Lithium formate monohydrate: a comparison of the X–N difference density and structural parameters derived from different experiments

Lithium formate monohydrate: a comparison of the X–N difference density and structural parameters derived from different experiments

Correlation of electron density and spin-exchange interaction in dimeric copper(II) formates, acetates and silanecarboxylates

The Polymorphism of Alkali Metal Formates, Part 3 A Raman Spectroscopic, X-Ray and Thermoanalytical Study of the Polymorphism of Lithium Formate

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Hydrogen bond studies. XCVI. X–N maps and ab initio MO–LCAO–SCF calculations of the difference electron density in noncentrosymmetric lithium formate monohydrate, LiHCOO.H2O

Cited by 41 publications

References 10 publications

Lithium formate monohydrate: a comparison of the X–N difference density and structural parameters derived from different experiments

Lithium formate monohydrate: a comparison of the X–N difference density and structural parameters derived from different experiments

Correlation of electron density and spin-exchange interaction in dimeric copper(II) formates, acetates and silanecarboxylates

The Polymorphism of Alkali Metal Formates, Part 3 A Raman Spectroscopic, X-Ray and Thermoanalytical Study of the Polymorphism of Lithium Formate

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Hydrogen bond studies. XCVI. X–N maps and ab initio MO–LCAO–SCF calculations of the difference electron density in noncentrosymmetric lithium formate monohydrate, LiHCOO.H₂O