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Synthonic Engineering Modelling Tools for Product and Process Design

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Engineering Crystallography: From Molecule to Crystal to Functional Form

Abstract

A new software implementation built into the Cambridge Crystallographic Data Centre’s (CCDC) Mercury suite is described. VisualHabit is a tool that calculates intermolecular interaction energies for crystal structures using atomistic potentials. Specific types of directed interatomic-interactions, e.g. such as constitute hydrogen bonds, can be quantified in terms of an interaction energy both within the crystal lattice, the intrinsic synthons, and at the terminating surfaces of crystals, thereby mediating their interaction with the surroundings, the extrinsic synthons. Lattice energy is calculated and crystal shape predicted by application of the attachment energy model. The distribution of interaction energy of probe molecules, such as common solvents, with selected crystal surfaces can be interrogated using SystSearch, a systematic search tool, in conjunction with VisualHabit.

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Abbreviations

(hkl):

Miller plane – two dimensional surface cut through lattice

a, b, c :

unit cell lengths

α:

angle between b and c

β:

angle between a and c

γ:

angle between a and b

E cr :

lattice energy

E sl :

slice energy

E att :

attachment energy

τ :

shape factor

A :

surface area of crystal habit

V :

volume of crystal

CSV:

comma separated value

SYBYL©:

The name of a computational informatics software suite, available from Certara

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Authors and Affiliations

  1. School of Chemical and Process Engineering, University of Leeds, Leeds, LS2 9JT, UK

    Jonathan Pickering, Robert B. Hammond, Vasuki Ramachandran, Majeed Soufian & Kevin J. Roberts

Authors
  1. Jonathan Pickering
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  2. Robert B. Hammond
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  3. Vasuki Ramachandran
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  4. Majeed Soufian
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  5. Kevin J. Roberts
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Corresponding author

Correspondence to Jonathan Pickering .

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Editors and Affiliations

  1. School of Chemical & Process Engineering, University of Leeds, Leeds, United Kingdom

    Kevin J. Roberts

  2. Pfizer Global R&D, Pharmaceutical Sciences, Pfizer Global R&D, Sandwich, Kent, United Kingdom

    Robert Docherty

  3. Graduate School of Human and Environmental Studies, Kyoto University, Sakyo-ku, Kyoto, Japan

    Rui Tamura

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Pickering, J., Hammond, R.B., Ramachandran, V., Soufian, M., Roberts, K.J. (2017). Synthonic Engineering Modelling Tools for Product and Process Design. In: Roberts, K., Docherty, R., Tamura, R. (eds) Engineering Crystallography: From Molecule to Crystal to Functional Form. NATO Science for Peace and Security Series A: Chemistry and Biology. Springer, Dordrecht. https://doi.org/10.1007/978-94-024-1117-1_10

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