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These compounds can be formulated as [Mo<jats:sub>6<\/jats:sub>O<jats:sub>17<\/jats:sub>{N<jats:sub>4<\/jats:sub>C<jats:sub>25<\/jats:sub>H<jats:sub>16<\/jats:sub>(X)<jats:sub>2<\/jats:sub>}{N<jats:sub>4<\/jats:sub>C<jats:sub>25<\/jats:sub>H<jats:sub>16<\/jats:sub>(X)<jats:sub>2<\/jats:sub>}]<jats:sup>2\u2013<\/jats:sup> (X = H, F, Cl, Br, I, CF<jats:sub>3<\/jats:sub>, or CN), which has a wedge \u039b\u2010shaped acceptor\u2013\u2013\u03c0\u2010conjugated bridge\u2013\u2013donor\u2013\u2013\u03c0\u2010conjugated bridge\u2013\u2013acceptor (A\u2010\u03c0\u2010D\u2010\u03c0\u2010A) configuration. The calculations showed that these compounds possess significantly large molecular second\u2010order polarizabilities that range from approximately 1000\u2009\u00d7\u200910<jats:sup>\u201330<\/jats:sup>  to 4300\u2009\u00d7\u200910<jats:sup>\u201330<\/jats:sup> esu. The combination of trifluoromethyl (CF<jats:sub>3<\/jats:sub>) and cyanide (CN) groups at the end of the terpyridine ligand strengthens the bridge conjugation, which is useful for the enhancement of the NLO response. In addition, the greatest contributions to the <jats:italic>\u03b2<\/jats:italic><jats:sub>vec<\/jats:sub> values are dervied from the charge transfer (CT) from the Mo\u2261N bond and the organoimido ligand to the terpyridine\u2010substituted segments. This report demonstrates that various combinations of the acceptor(s) remarkably affect the second\u2010order NLO response. The electronic transitions to the crucial excited states indicated that the <jats:italic>y<\/jats:italic> polarized transition contributed to the off\u2010diagonal second\u2010order polarizabiliy tensor (<jats:italic>\u03b2<\/jats:italic><jats:sub>zyy<\/jats:sub>) and that the <jats:italic>z<\/jats:italic> polarized transition accounted for the diagonal second\u2010order polarizabiliy tensor (<jats:italic>\u03b2<\/jats:italic><jats:sub>zzz<\/jats:sub>). Thus, itsteered towards in\u2010plane nonlinear anisotropy (<jats:italic>u<\/jats:italic> = <jats:italic>\u03b2<\/jats:italic><jats:sub>zyy<\/jats:sub>\/<jats:italic>\u03b2<\/jats:italic><jats:sub>zzz<\/jats:sub>) along with a good 2D second\u2010order NLO response. These compounds can be used as good 2D second\u2010order NLO materials from the point of view of their large <jats:italic>\u03b2<\/jats:italic> values.<\/jats:p>","DOI":"10.1002\/ejic.201101092","type":"journal-article","created":{"date-parts":[[2011,12,15]],"date-time":"2011-12-15T05:14:02Z","timestamp":1323926042000},"page":"705-711","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":128,"title":["A DFT Study on The Two\u2010Dimensional Second\u2010Order Nonlinear Optical (NLO) Response of Terpyridine\u2010Substituted Hexamolybdates: Physical Insight on 2D Inorganic\u2013Organic Hybrid Functional Materials"],"prefix":"10.1002","volume":"2012","author":[{"given":"Muhammad Ramzan Saeed 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Awais","family":"Iqbal","sequence":"additional","affiliation":[]},{"given":"Wei","family":"Guan","sequence":"additional","affiliation":[]},{"given":"Likai","family":"Yan","sequence":"additional","affiliation":[]},{"given":"Zhong\u2010Min","family":"Su","sequence":"additional","affiliation":[]}],"member":"311","published-online":{"date-parts":[[2011,12,15]]},"reference":[{"key":"e_1_2_7_1_2","unstructured":"\u00a0"},{"key":"e_1_2_7_2_2","doi-asserted-by":"publisher","DOI":"10.1002\/1099-0682(200102)2001:2<339::AID-EJIC339>3.0.CO;2-Z"},{"key":"e_1_2_7_3_2","doi-asserted-by":"publisher","DOI":"10.1021\/cr00025a007"},{"key":"e_1_2_7_4_2","doi-asserted-by":"publisher","DOI":"10.1039\/b100820j"},{"key":"e_1_2_7_5_2","doi-asserted-by":"publisher","DOI":"10.1021\/cr00025a003"},{"key":"e_1_2_7_6_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00102a040"},{"key":"e_1_2_7_7_2","unstructured":"\u00a0"},{"key":"e_1_2_7_8_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja960136q"},{"key":"e_1_2_7_9_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja9930364"},{"key":"e_1_2_7_10_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja962968u"},{"key":"e_1_2_7_11_2","unstructured":"\u00a0"},{"key":"e_1_2_7_12_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja0741022"},{"key":"e_1_2_7_13_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja0674690"},{"key":"e_1_2_7_14_2","doi-asserted-by":"publisher","DOI":"10.1002\/ange.200501581"},{"key":"e_1_2_7_15_2","doi-asserted-by":"publisher","DOI":"10.1126\/science.288.5463.119"},{"key":"e_1_2_7_16_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja057903i"},{"key":"e_1_2_7_17_2","doi-asserted-by":"publisher","DOI":"10.1021\/jp0272567"},{"key":"e_1_2_7_18_2","doi-asserted-by":"publisher","DOI":"10.1039\/b106413d"},{"key":"e_1_2_7_19_2","doi-asserted-by":"publisher","DOI":"10.1002\/ange.200602286"},{"key":"e_1_2_7_20_2","unstructured":"\u00a0"},{"key":"e_1_2_7_21_2","doi-asserted-by":"publisher","DOI":"10.1021\/jp068761x"},{"key":"e_1_2_7_22_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.dyepig.2007.12.007"},{"key":"e_1_2_7_23_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.saa.2007.10.017"},{"key":"e_1_2_7_24_2","doi-asserted-by":"publisher","DOI":"10.1021\/jp710765v"},{"key":"e_1_2_7_25_2","unstructured":"\u00a0"},{"key":"e_1_2_7_26_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja962673g"},{"key":"e_1_2_7_27_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.464802"},{"key":"e_1_2_7_28_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0022-2860(01)00479-3"},{"key":"e_1_2_7_29_2","doi-asserted-by":"publisher","DOI":"10.1002\/adma.19970090209"},{"key":"e_1_2_7_30_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-2614(97)00054-7"},{"key":"e_1_2_7_31_2","doi-asserted-by":"publisher","DOI":"10.1002\/chem.19970031107"},{"key":"e_1_2_7_32_2","doi-asserted-by":"publisher","DOI":"10.1002\/1521-3765(20010903)7:17<3738::AID-CHEM3738>3.0.CO;2-I"},{"key":"e_1_2_7_33_2","doi-asserted-by":"publisher","DOI":"10.1002\/adma.19950070818"},{"key":"e_1_2_7_34_2","unstructured":"\u00a0"},{"key":"e_1_2_7_35_2","doi-asserted-by":"publisher","DOI":"10.1021\/ar050225k"},{"key":"e_1_2_7_36_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja053879x"},{"key":"e_1_2_7_37_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja0424124"},{"key":"e_1_2_7_38_2","doi-asserted-by":"publisher","DOI":"10.1021\/jp0762673"},{"key":"e_1_2_7_39_2","unstructured":"\u00a0"},{"key":"e_1_2_7_40_2","doi-asserted-by":"publisher","DOI":"10.1002\/ange.200351414"},{"key":"e_1_2_7_41_2","doi-asserted-by":"publisher","DOI":"10.1002\/ange.200500640"},{"key":"e_1_2_7_42_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.saa.2008.02.036"},{"key":"e_1_2_7_43_2","doi-asserted-by":"publisher","DOI":"10.1021\/cr960395y"},{"key":"e_1_2_7_44_2","doi-asserted-by":"publisher","DOI":"10.1002\/ange.19951072228"},{"key":"e_1_2_7_45_2","doi-asserted-by":"publisher","DOI":"10.1002\/ange.200301682"},{"key":"e_1_2_7_46_2","doi-asserted-by":"publisher","DOI":"10.1039\/b307415c"},{"key":"e_1_2_7_47_2","doi-asserted-by":"publisher","DOI":"10.1021\/cm050188r"},{"key":"e_1_2_7_48_2","unstructured":"\u00a0"},{"key":"e_1_2_7_49_2","doi-asserted-by":"publisher","DOI":"10.1021\/jp062820p"},{"key":"e_1_2_7_50_2","doi-asserted-by":"publisher","DOI":"10.1021\/jp804342h"},{"key":"e_1_2_7_51_2","doi-asserted-by":"publisher","DOI":"10.1021\/jp0542120"},{"key":"e_1_2_7_52_2","doi-asserted-by":"publisher","DOI":"10.1021\/jp710010f"},{"key":"e_1_2_7_53_2","unstructured":"\u00a0"},{"key":"e_1_2_7_54_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.1056"},{"key":"e_1_2_7_55_2","doi-asserted-by":"publisher","DOI":"10.1007\/s002140050021"},{"key":"e_1_2_7_56_2","unstructured":"ADF2008.01 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