The crystal and molecular structure of cis-dichlorobis(cyclohexylamine)platinum(II)

Iball, J.; Scrimgeour, S. N.

doi:10.1107/s0567740877005640

Cited by 12 publications

(8 citation statements)

References 5 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The distortion found in cis-IPt(C6H~NH2)2C12] (Iball & Scrimgeour, 1977) is even greater. Both CI-Pt-CI and N--Pt--N angles are 151 ° and the PtC12-PtN 2 dihedral angle is 45 °.…”

Section: Discussionmentioning

confidence: 83%

“…An alternative reason for the lower toxicity of cis-[Pt(C6H~tNH2)2C12] might lie in the apparent distortion of the structure observed by Faggiani et al (1976) and Iball & Scrimgeour (1977), but detailed examination does not show this to be the case. have not yet solved this structure and have yet to be convinced that the distortion is not an artifact of a space-group error.…”

Section: Discussionmentioning

confidence: 86%

“…Since the C1-Pt-N angle is 97 °, the compound is better considered a distorted form of trans-[Pt(C6Hl~NH2)2C12]. Indeed, a detailed comparison of the structures of the cis,and trans compounds (Iball & Scrimgeour, 1977;Zanotti et al, 1978) shows that the space groups and cell parameters are the same and the atom parameters of the cis form can be converted roughly into those of the trans form by x,y,z --, x, -y, ~ + z, and if the C atoms are renumbered C(6) -, C(1), C(5) --, C(2), C(4) --, C(3), C(1) ~ C(4), C(2) -C(5), C(3) --, C(6). Thus, the structure of the 'cis' form is probably an incorrect solution of the structure of the trans form caused by an incorrect choice of the Pt position on the twofold axis (necessary for the cis form) rather than at the inversion centre.…”

Section: Discussionmentioning

confidence: 99%

“…In particular, it was shown that against the tumour system ADJ/PC6A in mice, complexes of the type cis- (Faggiani, Lock, Speranzini & Turner, 1976;Iball & Scrimgeour, 1977).…”

Section: Discussionmentioning

confidence: 99%

See 3 more Smart Citations

cis-Dichlorobis(cyclohexylamine-N)platinum(II)–bis(hexamethylphosphoramide)

Lock¹,

Speranzinl²,

Zvagulis³

1980

Acta Crystallogr Sect B

View full text Add to dashboard Cite

“…The distortion found in cis-IPt(C6H~NH2)2C12] (Iball & Scrimgeour, 1977) is even greater. Both CI-Pt-CI and N--Pt--N angles are 151 ° and the PtC12-PtN 2 dihedral angle is 45 °.…”

Section: Discussionmentioning

confidence: 83%

Section: Discussionmentioning

confidence: 86%

Section: Discussionmentioning

confidence: 99%

“…In particular, it was shown that against the tumour system ADJ/PC6A in mice, complexes of the type cis- (Faggiani, Lock, Speranzini & Turner, 1976;Iball & Scrimgeour, 1977).…”

Section: Discussionmentioning

confidence: 99%

See 2 more Smart Citations

cis-Dichlorobis(cyclohexylamine-N)platinum(II)–bis(hexamethylphosphoramide)

Lock¹,

Speranzinl²,

Zvagulis³

1980

Acta Crystallogr Sect B

View full text Add to dashboard Cite

“…We have made a number of unsuccessful attempts to synthesize suitable crystals of cis-dichlorobis(cyclohexylamine)platinum(II) for an X-ray structure determination, particularly since we have shown that the reported structure of this compound (Iball & Scrimgeour, 1977) is an incorrect solution of the structure of the corresponding trans isomer (Zanotti, Del Pra, Bombieri & Tamburro, 1978;Lock, Speranzini & Zvagulis, 1980). So far we have had no success, although we have examined the structure of the compound solvated with hexamethylphosphoramide (Lock et aL, 1980).…”

mentioning

confidence: 99%

Cyclohexylammonium trichloro(cyclohexylamine)platinate(II)

Lock¹,

Zvagulis²

1981

Acta Crystallogr Sect B

View full text Add to dashboard Cite

Comprehensiveab initio quantum mechanical and molecular orbital (MO) analysis of cisplatin: Structure, bonding, charge density, and vibrational frequencies

et al. 1999

View full text Add to dashboard Cite

We carried out an extensive series of ab initio quantum mechanical (QM) calculations using pure effective core potential (ECP) and hybrid Hartree–Fock (HF)/ECP basis sets, including various electron correlation treatments up to the MP4 level on cis‐diamminedichloroplatinum(II), cisplatin, an important anticancer drug. The optimized geometric parameters and vibrational frequencies of cisplatin were compared with the experimental values, and the effects of varying basis sets and correlation (MP level) treatments on the geometric parameters and vibrational frequencies were analyzed. We also present a detailed description of the bonding in cisplatin using qualitative MO analysis to characterize the key intramolecular interactions in cisplatin. The calculated molecular electrostatic potential (MEP), and the electrostatic potential (ESP) charges for cisplatin were used to identify regions of electrophilic and nucleophilic character. The charge density and the Laplacian of charge density of cisplatin were calculated to determine its bonding relationships. Using basis set performance, we identified two hybrid basis sets (HF/6‐311G* and MP2/6‐311G*) as basis sets of choice for studying cisplatin's molecular properties. Furthermore, we recommend a hybrid ECP/HF approach with electron correlation for the most accurate physicochemical and electronic description of cisplatin and related compounds. ©1999 John Wiley & Sons, Inc. J Comput Chem 20: 365–382, 1999

show abstract

The crystal and molecular structure of cis-dichlorobis(cyclohexylamine)platinum(II)

Abstract: The structure of cis-dichlorobis(cyclohexylamine)plafinum (II)

Cited by 12 publications

References 5 publications

cis-Dichlorobis(cyclohexylamine-N)platinum(II)–bis(hexamethylphosphoramide)

cis-Dichlorobis(cyclohexylamine-N)platinum(II)–bis(hexamethylphosphoramide)

Cyclohexylammonium trichloro(cyclohexylamine)platinate(II)

Comprehensiveab initio quantum mechanical and molecular orbital (MO) analysis of cisplatin: Structure, bonding, charge density, and vibrational frequencies

Contact Info

Product

Resources

About