title: Ab initio study of the enantio-selective magnetic-field-induced second harmonic generation in chiral molecules.
abstract: We present a systematic ab initio study of enantio-selective magnetic-field-induced second harmonic generation (MFISHG) on a set of chiral systems ((l)-alanine, (l)-arginine and (l)-cysteine; 3,4-dehydro-(l)-proline; (S)-α-phellandrene; (R,S)- and (S,S)-cystine disulphide; N-(4-nitrophenyl)-(S)-prolinol, N-(4-(2-nitrovinyl)-phenyl)-(S)-prolinol, N-(4-tricyanovinyl-phenyl)-(S)-prolinol, (R)-BINOL, (S)-BINAM and 6-(M)-helicene). The needed electronic frequency dependent cubic response calculations are performed within a density functional theory (DFT) approach. A study of the dependence of the property on the choice of electron correlation, on one-electron basis set extension and on the choice of magnetic gauge origin is carried out on a prototype system (twisted oxygen peroxide). The magnetic gauge dependence analysis is extended also to the molecules of the set. An attempt to analyze the structure-property relationships is also made, based on the results obtained for biphenyl (in a frozen twisted conformation), for prolinol and for some of their derivatives. The strength of the effect is discussed, in order to establish its measurability with a proposed experimental setup.
authors.affiliation: Consiglio Nazionale delle Ricerche - CNR, Istituto per i Processi Chimico-Fisici, UoS di Pisa, Area della Ricerca, Via G. Moruzzi 1, I-56124 Pisa, Italy. rizzo@ipcf.cnr.it.
authors.forename: Antonio
authors.initials: A
authors.lastname: Rizzo
authors.forename: G L J A
authors.initials: GL
authors.lastname: Rikken
authors.forename: R
authors.initials: R
authors.lastname: Mathevet
mesh_terms: D008280:Magnetics; D013237:Stereoisomerism