메뉴 건너뛰기




Volumn 97, Issue 8, 2008, Pages 3456-3461

On the identification of slip planes in organic crystals based on attachment energy calculation

Author keywords

Attachment energy; Cleavage plane; Crystal; Force field; Slip plane

Indexed keywords

2 AMINO 5 NITROPYRIMIDINE; 4 HYDROXY 3 METHOXY 4' NITRO TRANS STILBENE; 6 CHLORO 2,4 DINITROANILINE; ANILINE DERIVATIVE; CITRIC ACID; ORGANIC COMPOUND; PARACETAMOL; PYRIMIDINE DERIVATIVE; STILBENE DERIVATIVE; SULFAMERAZINE; UNCLASSIFIED DRUG;

EID: 52449116162     PISSN: 00223549     EISSN: 15206017     Source Type: Journal    
DOI: 10.1002/jps.21234     Document Type: Article
Times cited : (79)

References (19)
  • 1
    • 0028214244 scopus 로고
    • Hardness anisotropy of acetaminophen crystals
    • Duncan-Hewitt WC, Mount DL, Yu A. 1994. Hardness anisotropy of acetaminophen crystals. Pharm Res 11:616-623.
    • (1994) Pharm Res , vol.11 , pp. 616-623
    • Duncan-Hewitt, W.C.1    Mount, D.L.2    Yu, A.3
  • 2
    • 33846166081 scopus 로고    scopus 로고
    • Structure-property correlations in bending and brittle organic crystals
    • Reddy CM, Padmanabhan KA, Desiraju GR. 2006. Structure-property correlations in bending and brittle organic crystals. Crystal Growth Design 6: 2720-2731.
    • (2006) Crystal Growth Design , vol.6 , pp. 2720-2731
    • Reddy, C.M.1    Padmanabhan, K.A.2    Desiraju, G.R.3
  • 3
    • 0034962361 scopus 로고    scopus 로고
    • Influence of crystal structure on the tableting properties of sulfamer-azine polymorphs
    • Sun CC, Grant DJW. 2001. Influence of crystal structure on the tableting properties of sulfamer-azine polymorphs. Pharm Res 18:274-280.
    • (2001) Pharm Res , vol.18 , pp. 274-280
    • Sun, C.C.1    Grant, D.J.W.2
  • 4
    • 1242269729 scopus 로고    scopus 로고
    • Improved tableting properties of p-hydroxybenzoic acid by water of crystallization: A molecular insight
    • Sun CC, Grant DJW. 2004. Improved tableting properties of p-hydroxybenzoic acid by water of crystallization: A molecular insight. Pharm Res 21:382-386.
    • (2004) Pharm Res , vol.21 , pp. 382-386
    • Sun, C.C.1    Grant, D.J.W.2
  • 5
    • 38149040082 scopus 로고    scopus 로고
    • Influence of crystal structure on the tableting properties of n-alkyl 4-hydroxybenzoate esters (Parabens)
    • in press
    • Feng Y, Sun CC, Grant DJW. 2007. Influence of crystal structure on the tableting properties of n-alkyl 4-hydroxybenzoate esters (Parabens). J Pharm Sci (in press).
    • (2007) J Pharm Sci
    • Feng, Y.1    Sun, C.C.2    Grant, D.J.W.3
  • 6
    • 0037031579 scopus 로고    scopus 로고
    • The application of molecular modelling to the interpretation of inverse gas chromatography data
    • Grimsey IM, Osborn JC, Doughty SW, York P, Rowe RC. 2002. The application of molecular modelling to the interpretation of inverse gas chromatography data. J Chromatogr A 969:49-57.
    • (2002) J Chromatogr A , vol.969 , pp. 49-57
    • Grimsey, I.M.1    Osborn, J.C.2    Doughty, S.W.3    York, P.4    Rowe, R.C.5
  • 7
    • 0035033144 scopus 로고    scopus 로고
    • Influence of crystal shape on the tableting performance of L-lysine monohydrochloride dihydrate
    • Sun CC, Grant DJW. 2001. Influence of crystal shape on the tableting performance of L-lysine monohydrochloride dihydrate. J Pharm Sci 90: 567-577.
    • (2001) J Pharm Sci , vol.90 , pp. 567-577
    • Sun, C.C.1    Grant, D.J.W.2
  • 8
    • 34249073486 scopus 로고    scopus 로고
    • Demonstration of a shear-based solid-state phase transformation in a small molecular organic system: Chlorpropamide
    • Wildfong PLD, Morris KR, Anderson CA, Short SM. 2007. Demonstration of a shear-based solid-state phase transformation in a small molecular organic system: Chlorpropamide. J Pharm Sci 96: 1100-1113.
    • (2007) J Pharm Sci , vol.96 , pp. 1100-1113
    • Wildfong, P.L.D.1    Morris, K.R.2    Anderson, C.A.3    Short, S.M.4
  • 10
    • 0036113451 scopus 로고    scopus 로고
    • Plasticity and slip system of plate-shaped crystals of L-lysine monohydrochloride dihydrate
    • Bandyopadhyay R, Grant DJW. 2002. Plasticity and slip system of plate-shaped crystals of L-lysine monohydrochloride dihydrate. Pharm Res 19:491-496.
    • (2002) Pharm Res , vol.19 , pp. 491-496
    • Bandyopadhyay, R.1    Grant, D.J.W.2
  • 12
    • 0028427752 scopus 로고
    • The relationship between indentation hardness of organic solids and their molecular structure
    • Roberts RJ, Rowe RC, York P. 1994. The relationship between indentation hardness of organic solids and their molecular structure. J Mat Sci 29:2289-2296.
    • (1994) J Mat Sci , vol.29 , pp. 2289-2296
    • Roberts, R.J.1    Rowe, R.C.2    York, P.3
  • 13
    • 1842600351 scopus 로고
    • Toward an ab initio derivation of crystal morphology
    • Berkovitch-Yellin Z. 1985. Toward an ab initio derivation of crystal morphology. J Am Chem Soc 107:8239-8253.
    • (1985) J Am Chem Soc , vol.107 , pp. 8239-8253
    • Berkovitch-Yellin, Z.1
  • 14
    • 0019092206 scopus 로고
    • The attachment energy as a habit controlling factor. I. Theoretical considerations
    • Hartman P, Bennema P. 1980. The attachment energy as a habit controlling factor. I. Theoretical considerations. J Cryst Growth 49:145-156.
    • (1980) J Cryst Growth , vol.49 , pp. 145-156
    • Hartman, P.1    Bennema, P.2
  • 15
    • 85031370333 scopus 로고    scopus 로고
    • A project was created within Materials Studio. Crystal structure file (cif) was loaded into the project and the crystal was built. Bonds in the molecule were built and verified to be chemically correct. The Morphology module was open to prepare for the morphology calculation. In the open dialogue window, we chose the task of Growth morphology; energy method of Forcite; quality of fine; electrostatic summation method of Ewald; van der Waals summation of atom based; a minimum dhkl of 1.3 Å; maximum of 3 for h, k, and 1. When Dreiding force field was used, we chose charges of Qeq; when cvff and COMPASS force fields were used, we chose force field assigned charges.
    • A project was created within Materials Studio. Crystal structure file (cif) was loaded into the project and the crystal was built. Bonds in the molecule were built and verified to be chemically correct. The Morphology module was open to prepare for the morphology calculation. In the open dialogue window, we chose the task of "Growth morphology"; energy method of "Forcite"; quality of "fine"; electrostatic summation method of "Ewald"; van der Waals summation of "atom based"; a minimum dhkl of "1.3 Å"; maximum of "3" for h, k, and 1. When "Dreiding" force field was used, we chose charges of "Qeq"; when "cvff" and "COMPASS" force fields were used, we chose "force field assigned" charges.
  • 18
    • 0001189010 scopus 로고    scopus 로고
    • COMPASS: An ab initio forcefield optimized for condensed-phase applications- Overview with details on alkane and benzene compounds
    • Sun H. 1998. COMPASS: An ab initio forcefield optimized for condensed-phase applications- Overview with details on alkane and benzene compounds. J Phys Chem B 102:7338-7364.
    • (1998) J Phys Chem B , vol.102 , pp. 7338-7364
    • Sun, H.1
  • 19
    • 0032727189 scopus 로고    scopus 로고
    • Physical properties of parabens and their mixtures: Solubility in water, thermal behavior, and crystal structures
    • Giordano F, Bettini R, Donini C, Gazzaniga A, Caira MR, Zhang G, Grant DJW. 1999. Physical properties of parabens and their mixtures: Solubility in water, thermal behavior, and crystal structures. J Pharm Sci 88:1210-1216.
    • (1999) J Pharm Sci , vol.88 , pp. 1210-1216
    • Giordano, F.1    Bettini, R.2    Donini, C.3    Gazzaniga, A.4    Caira, M.R.5    Zhang, G.6    Grant, D.J.W.7


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.