Towards ab initio screening of co-crystal formation through lattice energy calculations and crystal structure prediction of nicotinamide, isonicotinamide, picolinamide and paracetamol multi-component crystals
نویسندگان
چکیده
منابع مشابه
Crystal structure prediction of LiBeH3 using ab initio total-energy calculations and evolutionary simulations.
The stable crystal structure of LiBeH(3) is predicted on the basis of ab initio total-energy calculations using density-functional theory and an extended database of candidate structures and using global optimizations based on an evolutionary algorithm. At the level of density-functional theory, a CaSiO(3)_1-type structure with space group P2(1)/c, containing BeH(4) tetrahedra linked in chains,...
متن کاملCrystal structure of the co-crystal butylparaben–isonicotinamide (1/1)
The title 1:1 co-crystal, C11H14O3·C6H6N2O [systematic name: butyl 4-hy-droxy-benzoate-isonicotinamide (1/1)], crystallizes with one mol-ecule of butyl-paraben (BPN) and one mol-ecule of isonicotinamide (ISN) in the asymmetric unit. In the crystal, BPN and ISN mol-ecules form hydrogen-bonded (O-H⋯N and N-H⋯O) dimers of paired BPN and ISN mol-ecules. These dimers are further connected to each ot...
متن کاملData Mining Approach to Ab-Initio Prediction of Crystal Structure
Predicting crystal structure is one of the most fundamental problems in materials science and a key early step in computational materials design. Ab initio simulation methods are a powerful tool for predicting crystal structure, but are too slow to explore the extremely large space of possible structures for new alloys. Here we describe ongoing work on a novel method (Data Mining of Quantum Cal...
متن کاملAb initio crystal structure prediction - I. Rigid molecules
A new methodology for the prediction of molecular crystal structures using only the atomic connectivity of the molecule under consideration is presented. The approach is based on the global minimization of the lattice enthalpy of the crystal. The modeling of the electrostatic interactions is accomplished through a set of distributed charges that are optimally and automatically selected and posi...
متن کاملAb Initio Crystal Structure Prediction for Flexible Molecules
A three-stage lattice energy minimisation methodology is reported for the identification of stable crystal structures containing flexible molecules. The accuracy of the approach is improved from stage to stage by using increasingly accurate models, first by substituting an atomic charge model with a distributed multipole model computed from the isolated-molecule charge density, and then by allo...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: CrystEngComm
سال: 2013
ISSN: 1466-8033
DOI: 10.1039/c3ce40107c