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the cd  binol structure was taken from crystallographic information in the literature13b and is compiled in table  s1 in the supporting information . in the discussion throughout this work , the atom numbering followed the crystallographic cif file : thus , there were four crystallographically distinct oxygen atoms on the naphthols ( o1o2 and o3o4 on ligands 1 and 2 , respectively ) , nine oxygen atoms in three nitrate ions ( o5o7 , o8o10 , and o11o13 ) , and chlorine on the naphthols ( cl1cl2 and cl3cl4 on ligands 1 and 2 , respectively ) .
the pyridine n atoms were coordinated to cd , and thus , not accessible . to gain a better insight into the accessible space inside the structure and the shape and size of its channels , probes of different diameter sizes were moved along the channels by using pore blazer software.22 this software considered the van der waals radii of framework atoms and checked the connectivity of channels by using probes of a given diameter .
thus , a detailed view of the accessible space was available and analyzed . given that no validated flexible force field has yet been developed , it was a safer approach to keep the framework rigid throughout the simulations .
most of the accessible area available to the guests stemmed from a ligand containing fused aromatic rings that were very rigid , and merely binding of the ligand to the framework metal cations could allow for structural lowfrequency deformations .
the computer resources saved in this way were available for improving the statistics of the runs .
the host  guest and guest  guest interactions were defined through both lennard  jones ( lj ) and coulombic potentials .
binol was modeled by using the lj parameters from uff23 and the charges described previously15a ( table  s2 in the supporting information ) .
the alcohol adsorbates were flexible and based on lj parameters ; charges ( table  s3 in the supporting information ) and geometries were defined by the trappe force field,24 with flexible bonds ( table  s4 in the supporting information ) .
adsorption isotherms of the target alcohols for both single components and mixtures were computed at 298  k with raspa software25 by using grand canonical mc ( gcmc ) simulations . in this ensemble , the chemical potential , volume , and temperature were kept fixed ( vt ) .
the chemical potential (  ) was related to the imposed fugacity . a 111 unit cell was chosen and , given that the lj cutoff radius was set to 10   , all dimensions of the simulation box were larger than twice the cutoff radius .
simulations were arranged in cycles of trial moves , including configurationalbiased insertions , deletions , and total and partial reinsertions , as well as random translations and rotations of the molecules . in the case of mixtures , simulations could be speeded up by introducing an additional energybiased identity change move with the same probability as other intended moves .
six independent mc vt simulations at 10  pa were carried out in systems of a single adsorbate species , whereas 12 simulations were launched per binary mixture and 18 for each ternary mixture . in the case of chiral compounds ,
all errors given in the tables and figures herein were standard deviations of the mean .
the number of adsorbate molecules in the system was monitored throughout the simulations and so was their average over the independent simulations , and analyzed as a function of production time .
an increase of typically around one adsorbate molecule was observed in the systems of both pure adsorbates and mixtures thereof throughout the first 500  000 cycles .
this sequence of the simulation had therefore to be reassigned to initialization time and production was only considered from that point on .
following this procedure , calculations of the excess number of adsorbents in mixtures maintained the errors within reasonable boundaries for a statistically meaningful analysis .
configurations from simulations at saturation taken every 1000  cycles were used to determine valuable microscopic information , such as chirality of the adsorbates , sidechannel occupancy , and average hydrogenbonding properties of the systems .
hydrogenbond analysis relied on a wellestablished set of geometric criteria for hydrogen bonds:27 oo distance less than 3.5   , intermolecular oh distance below 2.6   , and hointraointer angle below 30. no distinction was made between hydrogenbond donors and acceptors .
alcohols were considered to be within one of the four side channels ( or zigzag pores ) of cd 
binol if their center of mass was within 4   of the geometrical center of the o11o11cl4cl4 moiety ( atom indices were according to the cif file).13b chirality was determined by the sign of the chiral volume ( obtained by calculating the scalar triple product ) .
trappe models carbon centers as united atoms , and therefore , the sign of the chiral volume revealed the handedness of the center .
complementary simulations in the canonical ensemble ( nvt ) were also conducted at 298  k for a single molecule , together with simulations in the grand canonical ensemble at 1 and 10  pa , and at saturation ( 10  pa ) to compute density profiles ( singlemolecule simulations ) and rdfs ( at saturation ) and hydrogen bonding with framework atoms ( singlemolecule simulations and at saturation ) .
henry coefficients , enthalpies , and entropies were obtained by using the widom test particle insertion method.26 in the canonical ensemble ( nvt ) , random moves involved molecular translation , rotation , and reinsertion .
the adsorption isotherms of the considered mixtures were also predicted by using iast16 from results of the pure components . in the iast methodology , the adsorption isotherm of each compound could be integrated from either experimental or calculated data of the pure adsorbates and fitted to an isotherm model .
the following isotherm models were probed : toth,28 jensen,29 langmuir  freundlich dual site,30 janovic,31 and langmuir.32 none of them outperformed the others in reproducing the data , so pure isotherms were fitted by using the langmuir model ( figure  s3 in the supporting information ) , which was the simplest , bestestablished model available able to reproduce the computed adsorption isotherms reasonably well .
all mixtures discussed herein maintained equimolar amounts in the reservoir and , depending on the affinity of the components for the adsorbent , this translated into different numbers of molecules or mole fractions within the adsorbent structure .
both bi and ternary mixtures of isomers were examined , but this was not set up as a systematic study aimed at exhausting all possible combinations .
. we also explored the relative adsorption of two components in ternary mixtures versus their adsorption in binary mixtures by using iast methodology and mc simulations . in this way ,
the 2mb3 mb mixture was compared directly and in combination with 1p , and all three pairwise combinations of 2p2m2b3m2b were compared with the ternary mixture . in all cases and methodologies , not only was the qualitative behavior the same , but the ratio of adsorbed molecules was also similar within the error bars of the technique .
the cd  binol structure was taken from crystallographic information in the literature13b and is compiled in table  s1 in the supporting information . in the discussion throughout this work , the atom numbering followed the crystallographic cif file : thus , there were four crystallographically distinct oxygen atoms on the naphthols ( o1o2 and o3o4 on ligands 1 and 2 , respectively ) , nine oxygen atoms in three nitrate ions ( o5o7 , o8o10 , and o11o13 ) , and chlorine on the naphthols ( cl1cl2 and cl3cl4 on ligands 1 and 2 , respectively ) .
the pyridine n atoms were coordinated to cd , and thus , not accessible . to gain a better insight into the accessible space inside the structure and the shape and size of its channels , probes of different diameter sizes were moved along the channels by using pore blazer software.22 this software considered the van der waals radii of framework atoms and checked the connectivity of channels by using probes of a given diameter .
thus , a detailed view of the accessible space was available and analyzed . given that no validated flexible force field has yet been developed , it was a safer approach to keep the framework rigid throughout the simulations .
most of the accessible area available to the guests stemmed from a ligand containing fused aromatic rings that were very rigid , and merely binding of the ligand to the framework metal cations could allow for structural lowfrequency deformations .
the computer resources saved in this way were available for improving the statistics of the runs .
the host  guest and guest  guest interactions were defined through both lennard  jones ( lj ) and coulombic potentials .
binol was modeled by using the lj parameters from uff23 and the charges described previously15a ( table  s2 in the supporting information ) .
the alcohol adsorbates were flexible and based on lj parameters ; charges ( table  s3 in the supporting information ) and geometries were defined by the trappe force field,24 with flexible bonds ( table  s4 in the supporting information ) .
adsorption isotherms of the target alcohols for both single components and mixtures were computed at 298  k with raspa software25 by using grand canonical mc ( gcmc ) simulations . in this ensemble ,
a 111 unit cell was chosen and , given that the lj cutoff radius was set to 10   , all dimensions of the simulation box were larger than twice the cutoff radius .
simulations were arranged in cycles of trial moves , including configurationalbiased insertions , deletions , and total and partial reinsertions , as well as random translations and rotations of the molecules . in the case of mixtures , simulations could be speeded up by introducing an additional energybiased identity change move with the same probability as other intended moves .
six independent mc vt simulations at 10  pa were carried out in systems of a single adsorbate species , whereas 12 simulations were launched per binary mixture and 18 for each ternary mixture . in the case of chiral compounds ,
all errors given in the tables and figures herein were standard deviations of the mean .
the number of adsorbate molecules in the system was monitored throughout the simulations and so was their average over the independent simulations , and analyzed as a function of production time .
an increase of typically around one adsorbate molecule was observed in the systems of both pure adsorbates and mixtures thereof throughout the first 500  000 cycles .
this sequence of the simulation had therefore to be reassigned to initialization time and production was only considered from that point on .
following this procedure , calculations of the excess number of adsorbents in mixtures maintained the errors within reasonable boundaries for a statistically meaningful analysis .
configurations from simulations at saturation taken every 1000  cycles were used to determine valuable microscopic information , such as chirality of the adsorbates , sidechannel occupancy , and average hydrogenbonding properties of the systems .
hydrogenbond analysis relied on a wellestablished set of geometric criteria for hydrogen bonds:27 oo distance less than 3.5   , intermolecular oh distance below 2.6   , and hointraointer angle below 30. no distinction was made between hydrogenbond donors and acceptors .
alcohols were considered to be within one of the four side channels ( or zigzag pores ) of cd 
binol if their center of mass was within 4   of the geometrical center of the o11o11cl4cl4 moiety ( atom indices were according to the cif file).13b chirality was determined by the sign of the chiral volume ( obtained by calculating the scalar triple product ) .
trappe models carbon centers as united atoms , and therefore , the sign of the chiral volume revealed the handedness of the center .
complementary simulations in the canonical ensemble ( nvt ) were also conducted at 298  k for a single molecule , together with simulations in the grand canonical ensemble at 1 and 10  pa , and at saturation ( 10  pa ) to compute density profiles ( singlemolecule simulations ) and rdfs ( at saturation ) and hydrogen bonding with framework atoms ( singlemolecule simulations and at saturation ) .
henry coefficients , enthalpies , and entropies were obtained by using the widom test particle insertion method.26 in the canonical ensemble ( nvt ) , random moves involved molecular translation , rotation , and reinsertion .
the adsorption isotherms of the considered mixtures were also predicted by using iast16 from results of the pure components . in the iast methodology , the adsorption isotherm of each compound could be integrated from either experimental or calculated data of the pure adsorbates and fitted to an isotherm model . herein , the adsorption isotherm for each compound was obtained by mc simulations .
the following isotherm models were probed : toth,28 jensen,29 langmuir  freundlich dual site,30 janovic,31 and langmuir.32 none of them outperformed the others in reproducing the data , so pure isotherms were fitted by using the langmuir model ( figure  s3 in the supporting information ) , which was the simplest , bestestablished model available able to reproduce the computed adsorption isotherms reasonably well .
all mixtures discussed herein maintained equimolar amounts in the reservoir and , depending on the affinity of the components for the adsorbent , this translated into different numbers of molecules or mole fractions within the adsorbent structure . both bi and ternary mixtures of isomers
were examined , but this was not set up as a systematic study aimed at exhausting all possible combinations .
. we also explored the relative adsorption of two components in ternary mixtures versus their adsorption in binary mixtures by using iast methodology and mc simulations . in this way ,
the 2mb3 mb mixture was compared directly and in combination with 1p , and all three pairwise combinations of 2p2m2b3m2b were compared with the ternary mixture . in all cases and methodologies , not only was the qualitative behavior the same , but the ratio of adsorbed molecules was also similar within the error bars of the technique .
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technical support issues arising from supporting information ( other than missing files ) should be addressed to the authors .
abstractthe largescale isolation of specific isomers of amyl alcohols for applications in the chemical , pharmaceutical , and biochemical industries represents a challenging task due to the physicochemical similarities of these structural isomers . the homochiral metal  organic framework cadmium  
 binol ( binol=1,1bi2naphthol ) is suitable for the separation of pentanol isomers , combining adsorption selectivities above 5 with adsorption capacities of around 4.5  mol  kg1 . 
 additionally , a slight ability for separation of racemic mixtures of 2pentanol is also detected . 
 this behavior is explained based on matching shapes , strength of host  guest interactions , and on the network of hydrogen bonds . 
 the last of these explains both the relative success and shortfalls of prediction methods at high loadings ( ideal adsorbed solution theory ) or at low coverage ( separation factors ) , which are therefore useful here at a qualitative level , but not accurate in quantitative terms . finally , the high selectivity of cadmium  binol for 1pentanol over its isomers offers prospects for practical applications and some room for optimizing conditions .