메뉴 건너뛰기
Crystal Growth and Design
Volumn 8, Issue 10, 2008, Pages 3641-3645
A solid-state dehydration process associated with a significant change in the topology of dihydrogen phosphate chains, established from powder X-ray diffraction
Author keywords

[No Author keywords available]
Indexed keywords

EID: 61449114823     PISSN: 15287483     EISSN: 15287505     Source Type: Journal    
DOI: 10.1021/cg800226e     Document Type: Article
Times cited : (16)
References (42)
  • 7
    • 61549089363 scopus 로고    scopus 로고
    • Although the three independent reports of the structure determination of the hydrate phase of CQ(DHP)2 from single crystal X-ray diffraction data are in agreement with regard to the main structural details, they differ in their descriptions of the level of hydration. Thus, the structure is described in one case as a monohydrate, in another case as a dihydrate, and in another case as a dihydrate but with evidence for only partial occupancy of the water sites. Clearly it is possible that the material may be a non-stoichiometric hydrate, which is able to exist across a range of levels of hydration, with no significant change in the remainder of the structure. Given the disagreement in the literature concerning the level of hydration of this material, we refer to it here simply as the hydrate phase and our reference to the structure of this material in the present paper is focused mainly on the results presented in ref 5. As the focus of the present paper is on struc
    • 2 from single crystal X-ray diffraction data are in agreement with regard to the main structural details, they differ in their descriptions of the level of hydration. Thus, the structure is described in one case as a monohydrate, in another case as a dihydrate, and in another case as a dihydrate but with evidence for only partial occupancy of the water sites. Clearly it is possible that the material may be a non-stoichiometric hydrate, which is able to exist across a range of levels of hydration, with no significant change in the remainder of the structure. Given the disagreement in the literature concerning the level of hydration of this material, we refer to it here simply as the "hydrate phase" and our reference to the structure of this material in the present paper is focused mainly on the results presented in ref 5. As the focus of the present paper is on structural properties of the anhydrous phase, the uncertainty regarding the level of hydration of the parent material is not of direct relevance within the context of the present work.
  • 12
    • 0004060848 scopus 로고    scopus 로고
    • David, W. I. F, Shankland, K, McCusker, L. B, Baerlocher, C, Ed, OUP/IUCr
    • (d) David, W. I. F.; Shankland, K.; McCusker, L. B.; Baerlocher, C., Ed.; Structure Determination from Powder Diffraction Data, OUP/IUCr, 2002.
    • (2002) Structure Determination from Powder Diffraction Data
  • 37
    • 61549086568 scopus 로고    scopus 로고
    • Zhou, Z, Habershon, S, Turner, G. W, Kariuki, B. M, Cheung, E. Y, Hanson, A. J, Tedesco, E, Johnston, R. L, Harris, K. D. M. EAGER-A Program for Structure Solution from Powder X-ray Diffraction Data, Cardiff University and University of Birmingham
    • Zhou, Z.; Habershon, S.; Turner, G. W.; Kariuki, B. M.; Cheung, E. Y.; Hanson, A. J.; Tedesco, E.; Johnston, R. L.; Harris, K. D. M. EAGER-A Program for Structure Solution from Powder X-ray Diffraction Data, Cardiff University and University of Birmingham.
  • 39
    • 61549132625 scopus 로고    scopus 로고
    • As indicated in Scheme 1, the phosphorus-oxygen bonds for the protonated oxygen atoms (i.e. those denoted P-OH) of the DHP anion are single bonds, whereas the phosphorus-oxygen bonds for the non-protonated oxygen atoms (i.e., those denoted P=O) are intermediate between single and double bond character (with a formal bond order of 1.5). For typographical convenience, the latter are denoted throughout this paper as P=O, although it is important to emphasize that this notation is not intended to imply that these bonds are actually phosphorus-oxygen double bonds.
    • As indicated in Scheme 1, the phosphorus-oxygen bonds for the protonated oxygen atoms (i.e. those denoted P-OH) of the DHP anion are single bonds, whereas the phosphorus-oxygen bonds for the non-protonated oxygen atoms (i.e., those denoted P=O) are intermediate between single and double bond character (with a formal bond order of 1.5). For typographical convenience, the latter are denoted throughout this paper as P=O, although it is important to emphasize that this notation is not intended to imply that these bonds are actually phosphorus-oxygen double bonds.
  • 40
    • 61549085648 scopus 로고    scopus 로고
    • We recall, as shown in Scheme 1, that the oxygen atom of each P=O group carries a formal negative charge of -1/2.
    • We recall, as shown in Scheme 1, that the oxygen atom of each P=O group carries a formal negative charge of -1/2.
  • 41
    • 61549141751 scopus 로고    scopus 로고
    • We note that, due in part to polarization effects, the oxygen atom of a P=O⋯H group (i.e, a P=O group already receiving one hydrogen bond) is still expected to be a stronger hydrogen bond acceptor than the oxygen atom of a P-OH group
    • We note that, due in part to polarization effects, the oxygen atom of a P=O⋯H group (i.e., a P=O group already receiving one hydrogen bond) is still expected to be a stronger hydrogen bond acceptor than the oxygen atom of a P-OH group.

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.